{"id":12178,"npaid":"NPA012178","original_name":"Tenellic acid D","mol_formula":"C25H32O7","mol_weight":"444.5240","exact_mass":"444.2148","inchikey":"RSHGBXXCFTYVDQ-UHFFFAOYSA-N","smiles":"CC1=CC(=C(C(=C1)C=O)OC2=C(C(=C(C=C2)C(CC(C)C)OCC(C)C)OC)C(=O)O)O","cluster_id":183,"node_id":171,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H32O7/c1-14(2)9-21(31-13-15(3)4)18-7-8-20(22(25(28)29)24(18)30-6)32-23-17(12-26)10-16(5)11-19(23)27/h7-8,10-12,14-15,21,27H,9,13H2,1-6H3,(H,28,29)","m_plus_h":"445.2221","m_plus_na":"467.2040","origin_reference":{"doi":"10.1021/np980496m","pmid":10217713,"authors":"Oh, Hyuncheol; Kwon, Tae Oh; Gloer, James B.; Marvanova, Ludmila; Shearer, Carol A.","title":"Tenellic acids A-D: New bioactive diphenyl ether derivatives from the aquatic fungus Dendrospora tenella","journal":"Journal of Natural Products","year":1999,"volume":"62","issue":"4","pages":"580-583"},"origin_organism":{"id":1476,"type":"Fungus","genus":"Dendrospora","species":"tenella","taxon":{"id":1339,"name":"Dendrospora","rank":"genus","taxon_db":"mycobank","external_id":"7946","ncbi_id":1491029,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np980496m","structure_smiles":"CC1=CC(=C(C(=C1)C=O)OC2=C(C(=C(C=C2)C(CC(C)C)OCC(C)C)OC)C(=O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0001611"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"COC1=C(C=CC(OC2=C(O)C=C(C)C=C2C=O)=C1C(O)=O)C(CC(C)C)OCC(C)C","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=RSHGBXXCFTYVDQ-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004155","name":"Diphenylethers","chemont_id":"CHEMONTID:0004155","description":"Aromatic compounds containing two benzene rings linked to each other through an ether group."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Aldehydes","Alkyl aryl ethers","Anisoles","Aryl-aldehydes","Benzaldehydes","Benzene and substituted derivatives","Benzenoids","Benzoic acids","Benzoic acids and derivatives","Benzoyl derivatives","Benzylethers","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cresols","Dialkyl ethers","Diarylethers","Diphenylethers","Ethers","Hydrocarbon derivatives","Hydroxybenzaldehydes","Meta cresols","Methoxybenzenes","Methoxybenzoic acids and derivatives","Monocarboxylic acids and derivatives","O-methoxybenzoic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenol ethers","Phenols","Phenoxy compounds","Toluenes"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.","substituents":["Diphenylether","Diaryl ether","O-methoxybenzoic acid or derivatives","Benzoic acid or derivatives","Benzoic acid","Benzylether","Hydroxybenzaldehyde","Anisole","Benzaldehyde","Phenoxy compound","Benzoyl","M-cresol","Phenol ether","Methoxybenzene","Alkyl aryl ether","1-hydroxy-2-unsubstituted benzenoid","Phenol","Toluene","Aryl-aldehyde","1-hydroxy-4-unsubstituted benzenoid","Ether","Dialkyl ether","Carboxylic acid","Carboxylic acid derivative","Organic oxide","Organic oxygen compound","Organooxygen compound","Aldehyde","Hydrocarbon derivative","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004155","name":"Diphenylethers","chemont_id":"CHEMONTID:0004155","description":"Aromatic compounds containing two benzene rings linked to each other through an ether group."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002463","name":"Diarylethers","chemont_id":"CHEMONTID:0002463","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002345","name":"O-methoxybenzoic acids and derivatives","chemont_id":"CHEMONTID:0002345","description":"Benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002565","name":"Benzoic acids","chemont_id":"CHEMONTID:0002565","description":"Organic Compounds containing a benzene ring which bears at least one carboxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002542","name":"Benzylethers","chemont_id":"CHEMONTID:0002542","description":"Aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003978","name":"Hydroxybenzaldehydes","chemont_id":"CHEMONTID:0003978","description":"Organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group."},{"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/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/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"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/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/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/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/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aromatic ether (CHEBI:35618)","methoxybenzoic acid (CHEBI:25238)","benzoic acids (CHEBI:22723)","benzyl ether (CHEBI:59859)","hydroxybenzaldehyde (CHEBI:24673)","hydroxytoluene (CHEBI:24751)","carbonyl compound (CHEBI:36586)","methoxybenzene (CHEBI:51683)","benzenes (CHEBI:22712)","toluenes (CHEBI:27024)","phenols (CHEBI:33853)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","benzenoid aromatic compound (CHEBI:33836)","aldehyde (CHEBI:17478)","arenecarbaldehyde (CHEBI:33855)","benzaldehydes (CHEBI:22698)","organic acid (CHEBI:64709)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Fungal DPEs"],"pathway_results":["Polyketides"],"superclass_results":["Diphenyl ethers (DPEs)"]}}