{"id":4243,"npaid":"NPA004243","original_name":"Sorbicatechol A","mol_formula":"C23H26O6","mol_weight":"398.4550","exact_mass":"398.1729","inchikey":"GSRGQKYQEBYBAG-NKKQVTBGSA-N","smiles":"C/C=C/C=C/C(=C/1\\[C@@H]2C[C@@H]([C@](C1=O)(C(=O)[C@@]2(C)O)C)C3=CC(=C(C=C3)O)OC)/O","cluster_id":952,"node_id":820,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H26O6/c1-5-6-7-8-17(25)19-15-12-14(13-9-10-16(24)18(11-13)29-4)22(2,20(19)26)21(27)23(15,3)28/h5-11,14-15,24-25,28H,12H2,1-4H3/b6-5+,8-7+,19-17-/t14-,15+,22-,23+/m1/s1","m_plus_h":"399.1802","m_plus_na":"421.1621","origin_reference":{"doi":"10.1021/np400977e","pmid":24495078,"authors":"Peng, Jixing; Zhang, Xiaomin; Du, Lin; Wang, Wei; Zhu, Tianjiao; Gu, Qianqun; Li, Dehai","title":"Sorbicatechols A and B, antiviral sorbicillinoids from the marine-derived fungus Penicillium chrysogenum PJX-17","journal":"Journal of Natural Products","year":2014,"volume":"77","issue":"2","pages":"424-428"},"origin_organism":{"id":1074,"type":"Fungus","genus":"Penicillium","species":"chrysogenum PJX-17","taxon":{"id":1239,"name":"Penicillium","rank":"genus","taxon_db":"mycobank","external_id":"9257","ncbi_id":5073,"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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np400977e","structure_smiles":"C/C=C/C=C/C(=C/1\\[C@@H]2C[C@@H]([C@](C1=O)(C(=O)[C@@]2(C)O)C)C3=CC(=C(C=C3)O)OC)/O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0012482"}],"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(O)C=CC(=C1)[C@H]1C[C@H]2\\C(=C(\\O)/C=C/C=C/C)C(=O)[C@]1(C)C(=O)[C@@]2(C)O","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=GSRGQKYQEBYBAG-NKKQVTBGSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002099","name":"Cyclohexylphenols","chemont_id":"CHEMONTID:0002099","description":"Compounds containing a cyclohexane lined to a phenol group."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Acyloins","Alcohols and polyols","Alkyl aryl ethers","Anisoles","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Chemical entities","Cyclic alcohols and derivatives","Cyclohexylphenols","Enols","Ethers","Hydrocarbon derivatives","Ketones","Methoxybenzenes","Methoxyphenols","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenol ethers","Phenols","Phenoxy compounds","Tertiary alcohols","Vinylogous acids"],"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 cyclohexylphenols. These are compounds containing a cyclohexane lined to a phenol group.","substituents":["Cyclohexylphenol","Methoxyphenol","Phenoxy compound","Anisole","Methoxybenzene","Phenol ether","1-hydroxy-2-unsubstituted benzenoid","Alkyl aryl ether","Phenol","Acyloin","Cyclic alcohol","Vinylogous acid","Tertiary alcohol","Ketone","Ether","Enol","Alcohol","Organic oxygen compound","Carbonyl group","Hydrocarbon derivative","Organic oxide","Organooxygen compound","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002099","name":"Cyclohexylphenols","chemont_id":"CHEMONTID:0002099","description":"Compounds containing a cyclohexane lined to a phenol group."},"intermediate_nodes":[],"alternative_parents":[{"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/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy group."},{"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/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"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/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/C0002088","name":"Acyloins","chemont_id":"CHEMONTID:0002088","description":"Organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups."},{"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/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000132","name":"Enols","chemont_id":"CHEMONTID:0000132","description":"Compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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."}],"molecular_framework":"Aromatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["methoxybenzene (CHEBI:51683)","phenols (CHEBI:33853)","benzenes (CHEBI:22712)","aromatic ether (CHEBI:35618)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","enone (CHEBI:51689)","enol (CHEBI:33823)","tertiary alcohol (CHEBI:26878)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","alkylbenzene (CHEBI:38976)","ring assembly (CHEBI:36820)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","carbonyl compound (CHEBI:36586)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Sorbicilinoids"],"pathway_results":["Polyketides"],"superclass_results":["Aromatic polyketides"]}}