{"id":6209,"npaid":"NPA006209","original_name":"Dioschrin","mol_formula":"C33H26O13S","mol_weight":"662.6250","exact_mass":"662.1094","inchikey":"PPQIFFLSOGIRFI-UHFFFAOYSA-N","smiles":"CC1=CC(=C(C(=C1)O)C(=O)C2=C(C(=C(C=C2OC)O)SC3=C(C=C4C(=C3C(=O)OC)C(=O)C5=C(O4)C=C(C=C5O)C)O)C(=O)OC)O","cluster_id":11,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C33H26O13S/c1-12-6-14(34)22(15(35)7-12)28(39)24-19(43-3)10-17(37)30(26(24)32(41)44-4)47-31-18(38)11-21-25(27(31)33(42)45-5)29(40)23-16(36)8-13(2)9-20(23)46-21/h6-11,34-38H,1-5H3","m_plus_h":"663.1167","m_plus_na":"685.0986","origin_reference":{"doi":"10.1021/np5005449","pmid":25265160,"authors":"Cai, Shengxin; King, Jarrod B; Du, Lin; Powell, Douglas R; Cichewicz, Robert H","title":"Bioactive sulfur-containing sulochrin dimers and other metabolites from an Alternaria sp. isolate from a Hawaiian soil sample.","journal":"Journal of Natural Products","year":2014,"volume":"77","issue":"10","pages":"2280-2287"},"origin_organism":{"id":301,"type":"Fungus","genus":"Alternaria","species":"sp.","taxon":{"id":649,"name":"Alternaria","rank":"genus","taxon_db":"mycobank","external_id":"7106","ncbi_id":5598,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541},{"id":645,"name":"Pleosporales","rank":"order","taxon_db":"mycobank","external_id":"90563","ncbi_id":92860},{"id":648,"name":"Pleosporaceae","rank":"family","taxon_db":"mycobank","external_id":"81188","ncbi_id":28556}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np5005449","structure_smiles":"CC1=CC(=C(C(=C1)O)C(=O)C2=C(C(=C(C=C2OC)O)SC3=C(C=C4C(=C3C(=O)OC)C(=O)C5=C(O4)C=C(C=C5O)C)O)C(=O)OC)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013331"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000123","name":"Benzopyrans","chemont_id":"CHEMONTID:0000123","description":"Organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},"smiles":"COC(=O)C1=C(C(=O)C2=C(O)C=C(C)C=C2O)C(OC)=CC(O)=C1SC1=C(O)C=C2OC3=C(C(O)=CC(C)=C3)C(=O)C2=C1C(=O)OC","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide."},"inchikey":"InChIKey=PPQIFFLSOGIRFI-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003410","name":"1-benzopyrans","chemont_id":"CHEMONTID:0003410","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position."},"ancestors":["1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alkyl aryl ethers","Anisoles","Aryl ketones","Aryl thioethers","Aryl-phenylketones","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoic acid esters","Benzoic acids and derivatives","Benzophenones","Benzopyrans","Benzoyl derivatives","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Chromones","Cresols","Diarylthioethers","Dibenzopyrans","Dicarboxylic acids and derivatives","Diphenylmethanes","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","M-methoxybenzoic acids and derivatives","Meta cresols","Methoxybenzenes","Methoxybenzoic acids and derivatives","Methoxyphenols","Methyl esters","O-sulfanylbenzoic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Organosulfur compounds","Oxacyclic compounds","Phenol ethers","Phenols","Phenoxy compounds","Phenylketones","Pyranones and derivatives","Pyrans","Resorcinols","Sulfanylbenzoic acids and derivatives","Sulfenyl compounds","Thioethers","Thiophenol ethers","Toluenes","Vinylogous acids","Vinylogous thioesters","Xanthenes","Xanthones","m-Hydroxybenzoic acid esters"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.","substituents":["Xanthone","Benzophenone","Diphenylmethane","Aryl-phenylketone","M-hydroxybenzoic acid ester","Chromone","M-methoxybenzoic acid or derivatives","Diarylthioether","Benzoate ester","O-sulfanylbenzoic acid or derivatives","Methoxyphenol","Benzoic acid or derivatives","Anisole","Phenoxy compound","Benzoyl","Aryl thioether","M-cresol","Phenol ether","Resorcinol","Thiophenol ether","Aryl ketone","Methoxybenzene","1-hydroxy-2-unsubstituted benzenoid","Pyranone","Phenol","1-hydroxy-4-unsubstituted benzenoid","Alkyl aryl ether","Toluene","Vinylogous thioester","Pyran","Benzenoid","Monocyclic benzene moiety","Vinylogous acid","Heteroaromatic compound","Methyl ester","Carboxylic acid ester","Ketone","Thioether","Carboxylic acid derivative","Sulfenyl compound","Oxacycle","Ether","Organic oxide","Organooxygen compound","Organosulfur compound","Hydrocarbon derivative","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000204","name":"Xanthones","chemont_id":"CHEMONTID:0000204","description":"Polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002817","name":"Dibenzopyrans","chemont_id":"CHEMONTID:0002817","description":"Organic heterocyclic compounds with a structure containing a dibenzopyran moiety, made up of two benzene rings fused to a central pyran ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000200","name":"Xanthenes","chemont_id":"CHEMONTID:0000200","description":"Polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000120","name":"Benzophenones","chemont_id":"CHEMONTID:0000120","description":"Organic compounds containing a ketone attached to two phenyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004297","name":"Aryl-phenylketones","chemont_id":"CHEMONTID:0004297","description":"Aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000369","name":"Diphenylmethanes","chemont_id":"CHEMONTID:0000369","description":"Compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004699","name":"m-Hydroxybenzoic acid esters","chemont_id":"CHEMONTID:0004699","description":"Benzoic acid esters where the benzene ring is meta-substituted with a hydroxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000144","name":"Chromones","chemont_id":"CHEMONTID:0000144","description":"Compounds containing a benzopyran-4-one moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003864","name":"Diarylthioethers","chemont_id":"CHEMONTID:0003864","description":"Organosulfur compounds containing a thioether group that is substituted by two aryl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002347","name":"M-methoxybenzoic acids and derivatives","chemont_id":"CHEMONTID:0002347","description":"Benzoic acids  in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000190","name":"Methoxyphenols","chemont_id":"CHEMONTID:0000190","description":"Compounds containing a methoxy group attached to the benzene ring of a phenol moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003105","name":"O-sulfanylbenzoic acids and derivatives","chemont_id":"CHEMONTID:0003105","description":"Benzoic acids (or derivatives) which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002359","name":"Thiophenol ethers","chemont_id":"CHEMONTID:0002359","description":"Thioether derivatives of thiophenols. Thiophenol is a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000137","name":"Resorcinols","chemont_id":"CHEMONTID:0000137","description":"Compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001273","name":"Meta cresols","chemont_id":"CHEMONTID:0001273","description":"Aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004113","name":"Methoxybenzenes","chemont_id":"CHEMONTID:0004113","description":"Organic aromatic compounds containing a monocyclic benzene moiety carrying exactly or one more methoxy groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001091","name":"Toluenes","chemont_id":"CHEMONTID:0001091","description":"Compounds containing a benzene ring which bears a methane group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004020","name":"Vinylogous thioesters","chemont_id":"CHEMONTID:0004020","description":"Organic compounds containing a thioester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = organyl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzophenones (CHEBI:22726)","aromatic ketone (CHEBI:76224)","diarylmethane (CHEBI:51614)","benzoate ester (CHEBI:36054)","chromones (CHEBI:23238)","aryl sulfide (CHEBI:35683)","methoxybenzoic acid (CHEBI:25238)","methoxybenzene (CHEBI:51683)","phenols (CHEBI:33853)","carbonyl compound (CHEBI:36586)","organic sulfide (CHEBI:16385)","resorcinols (CHEBI:33572)","hydroxytoluene (CHEBI:24751)","benzenes (CHEBI:22712)","aromatic ether (CHEBI:35618)","toluenes (CHEBI:27024)","pyranone (CHEBI:37963)","organosulfur compound (CHEBI:33261)","organic aromatic compound (CHEBI:33659)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","xanthones (CHEBI:51149)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ketone (CHEBI:17087)","benzoic acids (CHEBI:22723)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","sulfanylbenzoic acid (CHEBI:59126)","benzenediols (CHEBI:33570)","ether (CHEBI:25698)","pyrans (CHEBI:26407)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","dibenzopyran (CHEBI:39203)","xanthenes (CHEBI:38835)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dibenzofurans, griseofulvins, dibenzopyrans and xanthones (PK1306)","Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Methyl xanthones"],"pathway_results":["Polyketides"],"superclass_results":["Xanthones"]}}