{"id":10053,"npaid":"NPA010053","original_name":"Teraspiridole D","mol_formula":"C34H44N2O6","mol_weight":"576.7340","exact_mass":"576.3199","inchikey":"NYVFUDQEAURUPX-YKJMMZEYSA-N","smiles":"CC(=O)O[C@H]1C[C@@H]2[C@](CCC(=O)OC2(C)C)([C@@H]3[C@@]1([C@@H]4C[C@]5([C@H]6NC7(CC7)C(=O)N6C8=CC=CC=C85)O[C@]4(CC3)C)C)C","cluster_id":3032,"node_id":2322,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C34H44N2O6/c1-19(37)40-25-17-23-29(2,3)41-26(38)12-13-30(23,4)22-11-14-31(5)24(32(22,25)6)18-34(42-31)20-9-7-8-10-21(20)36-27(34)35-33(15-16-33)28(36)39/h7-10,22-25,27,35H,11-18H2,1-6H3/t22-,23+,24-,25+,27+,30-,31+,32-,34+/m1/s1","m_plus_h":"577.3272","m_plus_na":"599.3091","origin_reference":{"doi":"10.1021/ol401891z","pmid":23924243,"authors":"Cai, Shengxin; Du, Lin; Gerea, Alexandra L.; King, Jarrod B.; You, Jianlan; Cichewicz, Robert H.","title":"Spiro fused diterpene-indole alkaloids from a creek-bottom-derived Aspergillus terreus","journal":"Organic Letters","year":2013,"volume":"15","issue":"16","pages":"4186-4189"},"origin_organism":{"id":406,"type":"Fungus","genus":"Aspergillus","species":"terreus","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/ol401891z","structure_smiles":"CC(=O)O[C@H]1C[C@@H]2[C@](CCC(=O)OC2(C)C)([C@@H]3[C@@]1([C@@H]4C[C@]5([C@H]6NC7(CC7)C(=O)N6C8=CC=CC=C85)O[C@]4(CC3)C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000478511%2%Teraspiridole&D_130092"},{"external_db_name":"npmrd","external_db_code":"NP0011993"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=NYVFUDQEAURUPX-YKJMMZEYSA-N"}],"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":"CC(=O)O[C@H]1C[C@@H]2[C@](C)(CCC(=O)OC2(C)C)[C@H]2CC[C@]3(C)O[C@]4(C[C@H]3[C@]12C)[C@H]1NC2(CC2)C(=O)N1C1=CC=CC=C41","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=NYVFUDQEAURUPX-YKJMMZEYSA-N","subclass":null,"ancestors":["Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azolidines","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dialkylamines","Dicarboxylic acids and derivatives","Ethers","Hydrocarbon derivatives","Imidazolidines","Imidazolidinones","Indoles and derivatives","Lactams","Lactones","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","Oxepanes","Secondary amines","Tertiary carboxylic acid amides","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","Alpha-amino acid or derivatives","Indole or derivatives","Caprolactone","Oxepane","Dicarboxylic acid or derivatives","Imidazolidinone","Benzenoid","Imidazolidine","Tetrahydrofuran","Tertiary carboxylic acid amide","Amino acid or derivatives","Carboxamide group","Carboxylic acid ester","Lactam","Lactone","Secondary amine","Oxacycle","Azacycle","Carboxylic acid derivative","Ether","Dialkyl ether","Secondary aliphatic amine","Organooxygen compound","Organopnictogen compound","Organic nitrogen compound","Organic oxide","Amine","Carbonyl group","Organic oxygen compound","Hydrocarbon derivative","Organonitrogen compound","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/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000211","name":"Indoles and derivatives","chemont_id":"CHEMONTID:0000211","description":"Organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001729","name":"Oxepanes","chemont_id":"CHEMONTID:0001729","description":"Compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001149","name":"Imidazolidinones","chemont_id":"CHEMONTID:0001149","description":"Organic compounds containing an imidazolidinone moiety, which is an imidazolidine ring bearing a ketone."},{"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/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002228","name":"Dialkylamines","chemont_id":"CHEMONTID:0002228","description":"Organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen."},{"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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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/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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","indoles (CHEBI:24828)","oxacycle (CHEBI:38104)","benzenoid aromatic compound (CHEBI:33836)","dicarboxylic acid (CHEBI:35692)","imidazolidinone (CHEBI:55370)","oxolanes (CHEBI:26912)","carboxamide (CHEBI:37622)","carboxylic ester (CHEBI:33308)","lactone (CHEBI:25000)","lactam (CHEBI:24995)","secondary amino compound (CHEBI:50995)","ether (CHEBI:25698)","organonitrogen heterocyclic compound (CHEBI:38101)","organic oxide (CHEBI:25701)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","naphthofuran (CHEBI:39270)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","imidazolidines (CHEBI:38261)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","secondary amine (CHEBI:32863)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":["Indole-Diterpenoid alkaloids (Penitrems)"],"pathway_results":["Alkaloids","Terpenoids"],"superclass_results":["Tryptophan alkaloids"]}}