{"id":4578,"npaid":"NPA004578","original_name":"Sulpinine A","mol_formula":"C32H41NO4","mol_weight":"503.6830","exact_mass":"503.3036","inchikey":"ODWUQCILJXNGFR-CXUSTFBLSA-N","smiles":"CC(=C)[C@@H]1[C@@H]([C@@H]2[C@@]3(O2)[C@@H](O1)CC[C@]4([C@]3(CC[C@@H]5[C@@]4(C6=C(C5)C7=C(N6)C=C(C=C7)C(C)(C)C=C)C)O)C)O","cluster_id":17,"node_id":17,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H41NO4/c1-8-28(4,5)18-9-10-20-21-15-19-11-14-31(35)29(6,30(19,7)26(21)33-22(20)16-18)13-12-23-32(31)27(37-32)24(34)25(36-23)17(2)3/h8-10,16,19,23-25,27,33-35H,1-2,11-15H2,3-7H3/t19-,23-,24-,25+,27+,29+,30+,31-,32-/m0/s1","m_plus_h":"504.3109","m_plus_na":"526.2928","origin_reference":{"doi":"10.1021/jo00033a030","pmid":null,"authors":"Laakso, Jodi A.; Gloer, James B.; Wicklow, Donald T.; Dowd, Patrick F.","title":"Sulpinines A-C and Secopenitrem B: New Antiinsectan Metabolites from the Sclerotia of Aspergillus sulphureus","journal":"Journal of Organic Chemistry","year":1992,"volume":"57","issue":"7","pages":"2066-2071"},"origin_organism":{"id":257,"type":"Fungus","genus":"Aspergillus","species":"sulphureus","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"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/jo00033a030","structure_smiles":"CC(=C)[C@@H]1[C@@H]([C@@H]2[C@@]3(O2)[C@@H](O1)CC[C@]4([C@]3(CC[C@@H]5[C@@]4(C6=C(C5)C7=C(N6)C=C(C=C7)C(C)(C)C=C)C)O)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0201596"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001640","name":"Naphthopyrans","chemont_id":"CHEMONTID:0001640","description":"Compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings."},"smiles":"CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](CC5=C4NC4=C5C=CC(=C4)C(C)(C)C=C)CC[C@@]3(O)[C@]22O[C@@H]2[C@H]1O","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=ODWUQCILJXNGFR-CXUSTFBLSA-N","subclass":null,"ancestors":["1,4-dioxepanes","3-alkylindoles","Alcohols and polyols","Azacyclic compounds","Benzenoids","Carbohydrates and carbohydrate conjugates","Chemical entities","Cyclic alcohols and derivatives","Dialkyl ethers","Dioxepanes","Epoxides","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Monosaccharides","Naphthalenes","Naphthopyrans","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Pyrans","Pyrroles","Secondary alcohols","Tertiary alcohols"],"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 naphthopyrans. These are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings.","substituents":["Naphthopyran","3-alkylindole","Naphthalene","Indole","Indole or derivatives","1,4-dioxepane","Dioxepane","Monosaccharide","Benzenoid","Pyran","Oxane","Cyclic alcohol","Heteroaromatic compound","Tertiary alcohol","Pyrrole","Secondary alcohol","Dialkyl ether","Oxirane","Ether","Oxacycle","Azacycle","Alcohol","Organopnictogen compound","Hydrocarbon derivative","Organic oxygen compound","Organic nitrogen compound","Organooxygen compound","Organonitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001640","name":"Naphthopyrans","chemont_id":"CHEMONTID:0001640","description":"Compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five 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/C0000023","name":"Naphthalenes","chemont_id":"CHEMONTID:0000023","description":"Compounds containing a naphthalene moiety, which consists of two fused benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002946","name":"1,4-dioxepanes","chemont_id":"CHEMONTID:0002946","description":"Dioxepanes with the two ring oxygen atoms at position 1 and 4, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"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/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/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/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/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/C0000159","name":"Epoxides","chemont_id":"CHEMONTID:0000159","description":"Compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms)."},{"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/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/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/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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["indoles (CHEBI:24828)","naphthalenes (CHEBI:25477)","oxacycle (CHEBI:38104)","monosaccharide (CHEBI:35381)","oxanes (CHEBI:46942)","pyrans (CHEBI:26407)","pyrroles (CHEBI:26455)","tertiary alcohol (CHEBI:26878)","organic aromatic compound (CHEBI:33659)","organic hydroxy compound (CHEBI:33822)","secondary alcohol (CHEBI:35681)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","organic heterotricyclic compound (CHEBI:26979)","organooxygen compound (CHEBI:36963)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Indole-Diterpenoid alkaloids (Penitrems)"],"pathway_results":["Alkaloids","Terpenoids"],"superclass_results":["Tryptophan alkaloids"]}}