{"id":3651,"npaid":"NPA003651","original_name":"Viridicatumtoxin","mol_formula":"C30H31NO10","mol_weight":"565.5750","exact_mass":"565.1948","inchikey":"FNSQKFOXORBCCC-WBWZXODPSA-N","smiles":"CC1=CCCC([C@@]12CC3=C4[C@@H]([C@]5(CC(=O)C(=C([C@]5(C(=O)C4=C(C6=C3C2=C(C=C6O)OC)O)O)O)C(=O)N)O)O)(C)C","cluster_id":1187,"node_id":1010,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H31NO10/c1-11-6-5-7-27(2,3)28(11)9-12-16-18(13(32)8-15(41-4)21(16)28)22(34)20-17(12)23(35)29(39)10-14(33)19(26(31)38)24(36)30(29,40)25(20)37/h6,8,23,32,34-36,39-40H,5,7,9-10H2,1-4H3,(H2,31,38)/t23-,28-,29-,30+/m0/s1","m_plus_h":"566.2021","m_plus_na":"588.1840","origin_reference":{"doi":"10.1016/0041-008x(73)90057-4","pmid":null,"authors":"Hutchison, RD; Steyn, PS; Van Rensburg, SJ","title":"Viridicatumtoxin, a new mycotoxin from Penicillium viridicatum Westling","journal":"Toxicology and Applied Pharmacology","year":1973,"volume":"24","issue":"3","pages":"507-509"},"origin_organism":{"id":2201,"type":"Fungus","genus":"Penicillium","species":"aethiopicum","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":"10.1016/0041-008x(73)90057-4","structure_smiles":"CC1=CCCC([C@@]12CC3=C4[C@@H]([C@]5(CC(=O)C(=C([C@]5(C(=O)C4=C(C6=C3C2=C(C=C6O)OC)O)O)O)C(=O)N)O)O)(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000168"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727146%Massbank:AC000765 Viridicatumtoxin|(1S,7a'S,11a'R)-5',6',7a',10',11a'-Pentahydroxy-3'-methoxy-2,6,6-trimethyl-7',8',12'-trioxo-7',7a',8',11',11a',12'-hexahydro-1'H-spiro[cyclohex-2-ene-1,2'-cyclopenta[de]tetracene]-9'-%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727206%Massbank:AC000763 Viridicatumtoxin|(1S,7a'S,11a'R)-5',6',7a',10',11a'-Pentahydroxy-3'-methoxy-2,6,6-trimethyl-7',8',12'-trioxo-7',7a',8',11',11a',12'-hexahydro-1'H-spiro[cyclohex-2-ene-1,2'-cyclopenta[de]tetracene]-9'-%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727286%Massbank:AC000762 Viridicatumtoxin|(1S,7a'S,11a'R)-5',6',7a',10',11a'-Pentahydroxy-3'-methoxy-2,6,6-trimethyl-7',8',12'-trioxo-7',7a',8',11',11a',12'-hexahydro-1'H-spiro[cyclohex-2-ene-1,2'-cyclopenta[de]tetracene]-9'-%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727697%Massbank:AC000764 Viridicatumtoxin|(1S,7a'S,11a'R)-5',6',7a',10',11a'-Pentahydroxy-3'-methoxy-2,6,6-trimethyl-7',8',12'-trioxo-7',7a',8',11',11a',12'-hexahydro-1'H-spiro[cyclohex-2-ene-1,2'-cyclopenta[de]tetracene]-9'-%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727717%Massbank:AC000766 Viridicatumtoxin|(1S,7a'S,11a'R)-5',6',7a',10',11a'-Pentahydroxy-3'-methoxy-2,6,6-trimethyl-7',8',12'-trioxo-7',7a',8',11',11a',12'-hexahydro-1'H-spiro[cyclohex-2-ene-1,2'-cyclopenta[de]tetracene]-9'-%3"},{"external_db_name":"npmrd","external_db_code":"NP0145461"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000181","name":"Tetracyclines","chemont_id":"CHEMONTID:0000181","description":"Polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups."},"smiles":"COC1=C2C3=C(C(O)=C1)C(O)=C1C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)C[C@]4(O)[C@@H](O)C1=C3C[C@]21C(C)=CCCC1(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=FNSQKFOXORBCCC-WBWZXODPSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Alkyl aryl ethers","Anisoles","Anthracenecarboxylic acids and derivatives","Anthracenes","Aryl alkyl ketones","Aryl ketones","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic 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These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups.","substituents":["Tetracycline","Anthracene carboxylic acid or derivatives","1-naphthol","Naphthalene","Tetralin","Anisole","Aryl alkyl ketone","Aryl ketone","Phenol ether","Alkyl aryl ether","1-hydroxy-2-unsubstituted benzenoid","Cyclohexenone","Phenol","Benzenoid","Vinylogous acid","Tertiary alcohol","Ketone","Primary carboxylic acid amide","Secondary alcohol","Cyclic ketone","Carboxamide group","Carboxylic acid derivative","Enol","Ether","Polyol","Organic nitrogen compound","Alcohol","Hydrocarbon derivative","Carbonyl group","Organic oxygen compound","Organic oxide","Organooxygen compound","Organonitrogen compound","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000181","name":"Tetracyclines","chemont_id":"CHEMONTID:0000181","description":"Polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001911","name":"Anthracenecarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001911","description":"Organic compounds containing a carboxylic acid group (or a derivative thereof) attached to an anthracene ring system."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002441","name":"Naphthols and derivatives","chemont_id":"CHEMONTID:0002441","description":"Naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000048","name":"Tetralins","chemont_id":"CHEMONTID:0000048","description":"Polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane."},{"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/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},{"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/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/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/C0001662","name":"Primary carboxylic acid amides","chemont_id":"CHEMONTID:0001662","description":"Compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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":["carbonyl compound (CHEBI:36586)","anthracenes (CHEBI:46955)","naphthols (CHEBI:25392)","tetralins (CHEBI:36786)","methoxybenzene (CHEBI:51683)","aromatic ketone (CHEBI:76224)","cyclohexenones (CHEBI:48953)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","tertiary alcohol (CHEBI:26878)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","tetracyclines (CHEBI:26895)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","naphthalenes (CHEBI:25477)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","ether (CHEBI:25698)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Bisnaphthalenes","Other polyketide meroterpenoids"],"pathway_results":["Polyketides","Terpenoids"],"superclass_results":["Meroterpenoids","Naphthalenes"]}}