{"id":7444,"npaid":"NPA007444","original_name":"Memnobotrin B","mol_formula":"C27H37NO6","mol_weight":"471.5940","exact_mass":"471.2621","inchikey":"LKNLQLIREMZEIR-BUENMJANSA-N","smiles":"CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@]3([C@@H]2CC4=C(C=C5C(=C4O3)CN(C5=O)CCO)O)C)C","cluster_id":18,"node_id":18,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H37NO6/c1-15(30)33-22-7-8-26(4)20(25(22,2)3)6-9-27(5)21(26)13-17-19(31)12-16-18(23(17)34-27)14-28(10-11-29)24(16)32/h12,20-22,29,31H,6-11,13-14H2,1-5H3/t20-,21+,22-,26-,27-/m0/s1","m_plus_h":"472.2694","m_plus_na":"494.2513","origin_reference":{"doi":"10.7164/antibiotics.52.988","pmid":10656571,"authors":"Hinkley, Simon F.; Fettinger, James C.; Dudley, Kim; Jarvis, Bruce B.","title":"Memnobotrins and memnoconols: Novel metabolites from Memnoniella echinata","journal":"Journal of Antibiotics","year":1999,"volume":"52","issue":"11","pages":"988-997"},"origin_organism":{"id":451,"type":"Fungus","genus":"Memnoniella","species":"echinata (JS6308)","taxon":{"id":974,"name":"Memnoniella","rank":"genus","taxon_db":"mycobank","external_id":"8900","ncbi_id":80382,"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":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.52.988","structure_smiles":"CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@]3([C@@H]2CC4=C(C=C5C(=C4O3)CN(C5=O)CCO)O)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003137"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002506","name":"Isoflavonoids","chemont_id":"CHEMONTID:0002506","description":"Natural products derived from 3-phenylchromen-4-one."},"smiles":"CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)OC4=C5CN(CCO)C(=O)C5=CC(O)=C4C[C@H]23)C1(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=LKNLQLIREMZEIR-BUENMJANSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001612","name":"Isoflavans","chemont_id":"CHEMONTID:0001612","description":"Polycyclic compounds with a structure based on the 3-phenyl-3,4-dihydro-2H-1-benzopyran skeleton."},"ancestors":["1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Alkanolamines","Alkyl aryl ethers","Amines","Azacyclic compounds","Benzenoids","Benzopyrans","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dibenzopyrans","Ethers","Hydrocarbon derivatives","Isoflavanols","Isoflavans","Isoflavonoids","Isoindoles and derivatives","Isoindolines","Isoindolones","Lactams","Monocarboxylic acids and derivatives","Naphthalenes","Naphthopyrans","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Phenols","Phenylpropanoids and polyketides","Primary alcohols","Pyrans","Tertiary carboxylic acid amides","Xanthenes"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton.","substituents":["Isoflavanol","Dibenzopyran","Xanthene","Naphthopyran","Chromane","Benzopyran","Isoindolone","Naphthalene","1-benzopyran","Isoindoline","Isoindole or derivatives","Alkyl aryl ether","1-hydroxy-2-unsubstituted benzenoid","Benzenoid","Pyran","Tertiary carboxylic acid amide","Carboxamide group","Carboxylic acid ester","Lactam","Alkanolamine","Carboxylic acid derivative","Ether","Oxacycle","Azacycle","Organoheterocyclic compound","Monocarboxylic acid or derivatives","Organic oxide","Organonitrogen compound","Primary alcohol","Organooxygen compound","Organic nitrogen compound","Hydrocarbon derivative","Organic oxygen compound","Organopnictogen compound","Alcohol","Carbonyl group","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001828","name":"Isoflavanols","chemont_id":"CHEMONTID:0001828","description":"Polycyclic compounds containing a hydroxylated isoflavan skeleton."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000200","name":"Xanthenes","chemont_id":"CHEMONTID:0000200","description":"Polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring."},{"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."},{"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/C0001820","name":"Isoindolones","chemont_id":"CHEMONTID:0001820","description":"Aromatic polycyclic compounds that an isoindole bearing a ketone."},{"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/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/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/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/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/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/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/C0002460","name":"Alkanolamines","chemont_id":"CHEMONTID:0002460","description":"Organic compounds that carry a hydroxy and an amino functional groups on an alkane backbone."},{"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/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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["xanthenes (CHEBI:38835)","organic heterotricyclic compound (CHEBI:26979)","organooxygen compound (CHEBI:36963)","naphthalenes (CHEBI:25477)","isoindoles (CHEBI:24897)","phenols (CHEBI:33853)","aromatic ether (CHEBI:35618)","pyrans (CHEBI:26407)","carboxamide (CHEBI:37622)","lactam (CHEBI:24995)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","amino alcohol (CHEBI:22478)","carbonyl compound (CHEBI:36586)","organonitrogen heterocyclic compound (CHEBI:38101)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","primary alcohol (CHEBI:15734)","hydroxyisoflavans (CHEBI:76250)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","dibenzopyran (CHEBI:39203)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","ether (CHEBI:25698)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","isoflavonoid (CHEBI:50753)","isoflavans (CHEBI:72572)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Isoflavonoids (PK1205)","Benzopyranoids (PK1311)","Isoflavans (PK1208)"]},"npclassifier":{"isglycoside":false,"class_results":["Tetraketide meroterpenoids"],"pathway_results":["Polyketides","Terpenoids"],"superclass_results":["Meroterpenoids"]}}