{"id":1383,"npaid":"NPA001383","original_name":"Nodulisporic acid D1","mol_formula":"C38H49NO5","mol_weight":"599.8120","exact_mass":"599.3611","inchikey":"NEINCGYMLGLOMN-GXZGSLQHSA-N","smiles":"C/C(=C\\[C@@H]1C[C@]2([C@@H]3CC[C@H]4CC5=C([C@@]4([C@]3(CC[C@@]2(O1)O)C)C)NC6=CC7=C(C=C56)C8=CC(OC([C@H]8C7)(C)C)(C)C)C)/C(=O)O","cluster_id":908,"node_id":787,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C38H49NO5/c1-20(32(40)41)13-23-18-36(7)30-10-9-22-16-26-25-17-24-21(14-28-27(24)19-33(2,3)44-34(28,4)5)15-29(25)39-31(26)37(22,8)35(30,6)11-12-38(36,42)43-23/h13,15,17,19,22-23,28,30,39,42H,9-12,14,16,18H2,1-8H3,(H,40,41)/b20-13+/t22-,23+,28-,30+,35-,36-,37+,38-/m0/s1","m_plus_h":"600.3684","m_plus_na":"622.3503","origin_reference":{"doi":"10.1021/np0498455","pmid":15387649,"authors":"Singh, Sheo B; Ondeyka, John G; Jayasuriya, Hiranthi; Zink, Deborah L; Ha, Sookhee N; Dahl-Roshak, Arlene; Greene, Joyce; Kim, Jennifer A; Smith, McHardy M; Shoop, Wesley; Tkacz, Jan S","title":"Nodulisporic acids D-F: structure, biological activities, and biogenetic relationships","journal":"Journal of Natural Products","year":2004,"volume":"67","issue":"9","pages":"1496-1506"},"origin_organism":{"id":247,"type":"Fungus","genus":"Nodulisporium","species":"sp.","taxon":{"id":1012,"name":"Nodulisporium","rank":"genus","taxon_db":"mycobank","external_id":"9125","ncbi_id":96453,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":993,"name":"Xylariales","rank":"order","taxon_db":"mycobank","external_id":"90505","ncbi_id":37989},{"id":1005,"name":"Xylariaceae","rank":"family","taxon_db":"mycobank","external_id":"81528","ncbi_id":37990}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np0498455","structure_smiles":"C/C(=C\\[C@@H]1C[C@]2([C@@H]3CC[C@H]4CC5=C([C@@]4([C@]3(CC[C@@]2(O1)O)C)C)NC6=CC7=C(C=C56)C8=CC(OC([C@H]8C7)(C)C)(C)C)C)/C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005508"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001634","name":"Naphthofurans","chemont_id":"CHEMONTID:0001634","description":"Compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings."},"smiles":"C\\C(=C/[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4CC5=C(NC6=CC7=C(C=C56)C5=CC(C)(C)OC(C)(C)[C@H]5C7)[C@]4(C)[C@@]3(C)CC[C@]2(O)O1)C(O)=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=NEINCGYMLGLOMN-GXZGSLQHSA-N","subclass":null,"ancestors":["3-alkylindoles","Alcohols and polyols","Azacyclic compounds","Benzenoids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Dialkyl ethers","Ethers","Hemiacetals","Heteroaromatic compounds","Hydrocarbon derivatives","Indanes","Indoles","Indoles and derivatives","Monocarboxylic acids and derivatives","Naphthofurans","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Pyrans","Pyrroles","Tetrahydrofurans"],"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 naphthofurans. These are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings.","substituents":["Naphthofuran","3-alkylindole","Indane","Indole","Indole or derivatives","Pyran","Benzenoid","Cyclic alcohol","Heteroaromatic compound","Tetrahydrofuran","Pyrrole","Hemiacetal","Carboxylic acid derivative","Carboxylic acid","Dialkyl ether","Ether","Monocarboxylic acid or derivatives","Oxacycle","Azacycle","Organopnictogen compound","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organic nitrogen compound","Organonitrogen compound","Organooxygen compound","Carbonyl group","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001634","name":"Naphthofurans","chemont_id":"CHEMONTID:0001634","description":"Compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004196","name":"3-alkylindoles","chemont_id":"CHEMONTID:0004196","description":"Compounds containing an indole moiety that carries an alkyl chain at the 3-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000027","name":"Indanes","chemont_id":"CHEMONTID:0000027","description":"Compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000086","name":"Pyrans","chemont_id":"CHEMONTID:0000086","description":"Compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and  two ring double bonds."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000090","name":"Pyrroles","chemont_id":"CHEMONTID:0000090","description":"Compounds containing a pyrrole ring, which is a five-member aromatic heterocycle with one nitrogen atom and four carbon atoms."},{"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/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/C0001092","name":"Hemiacetals","chemont_id":"CHEMONTID:0001092","description":"Compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"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/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/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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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/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/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."},{"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":["indoles (CHEBI:24828)","indanes (CHEBI:46940)","pyrans (CHEBI:26407)","oxolanes (CHEBI:26912)","pyrroles (CHEBI:26455)","organic aromatic compound (CHEBI:33659)","organic hydroxy compound (CHEBI:33822)","hemiacetal (CHEBI:5653)","organonitrogen heterocyclic compound (CHEBI:38101)","ether (CHEBI:25698)","oxacycle (CHEBI:38104)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","carbonyl compound (CHEBI:36586)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","naphthofuran (CHEBI:39270)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":["Indole-Diterpenoid alkaloids (Penitrems)"],"pathway_results":["Alkaloids","Terpenoids"],"superclass_results":["Tryptophan alkaloids"]}}