{"id":27001,"npaid":"NPA027001","original_name":"Bistachybotrysin J","mol_formula":"C49H66O11","mol_weight":"831.0560","exact_mass":"830.4605","inchikey":"VFSLRMHDBLWNFW-QDLJKXGBSA-N","smiles":"CO[C@@H]1C2=C3O[C@]4(CC3=C(O)C=C2C(=O)[C@H]1C1=C2O[C@]3(CC2=C(O)C=C1CO)[C@H](C)CC[C@H]1C(C)(C)[C@H](O)CC[C@@]13C)[C@H](C)CC[C@H]1C(C)(C)[C@H](OC(C)=O)[C@H](O)C[C@@]14C","cluster_id":18,"node_id":18,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C49H66O11/c1-23-11-13-33-44(4,5)35(55)15-16-46(33,8)48(23)19-28-30(52)17-26(22-50)36(40(28)59-48)38-39(56)27-18-31(53)29-20-49(60-41(29)37(27)42(38)57-10)24(2)12-14-34-45(6,7)43(58-25(3)51)32(54)21-47(34,49)9/h17-18,23-24,32-35,38,42-43,50,52-55H,11-16,19-22H2,1-10H3/t23-,24-,32-,33+,34+,35-,38-,42-,43-,46+,47+,48-,49-/m1/s1","m_plus_h":"831.4678","m_plus_na":"853.4497","origin_reference":{"doi":"10.1016/j.fitote.2019.04.013","pmid":31051194,"authors":"Feng, Jiamin; Zhang, Min; Jia, Xiaona; Zhao, Jinlian; Chen, Ridao; Xie, Kebo; Chen, Dawei; Li, Yan; Liu, Jimei; Dai, Jungui","title":"Bistachybotrysins F-J, five new phenylspirodrimane dimers with a central cyclopentanone linkage from Stachybotrys chartarum","journal":"Fitoterapia","year":2019,"volume":"136","issue":null,"pages":null},"origin_organism":{"id":7274,"type":"Fungus","genus":"Stachybotrys","species":"chartarum CGMCC 3.5365","taxon":{"id":980,"name":"Stachybotrys","rank":"genus","taxon_db":"mycobank","external_id":"10052","ncbi_id":74721,"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},{"id":978,"name":"Stachybotryaceae","rank":"family","taxon_db":"mycobank","external_id":"90922","ncbi_id":1667166}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.fitote.2019.04.013","structure_smiles":"CO[C@@H]1C2=C3O[C@]4(CC3=C(O)C=C2C(=O)[C@H]1C1=C2O[C@]3(CC2=C(O)C=C1CO)[C@H](C)CC[C@H]1C(C)(C)[C@H](O)CC[C@@]13C)[C@H](C)CC[C@H]1C(C)(C)[C@H](OC(C)=O)[C@H](O)C[C@@]14C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0019691"}],"classyfire":{"class":null,"smiles":"CO[C@H]1[C@@H](C(=O)C2=CC(O)=C3C[C@@]4(OC3=C12)[C@H](C)CC[C@H]1C(C)(C)[C@H](OC(C)=O)[C@H](O)C[C@]41C)C1=C2O[C@]3(CC2=C(O)C=C1CO)[C@H](C)CC[C@H]1C(C)(C)[C@H](O)CC[C@]31C","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=VFSLRMHDBLWNFW-QDLJKXGBSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Alkyl aryl ethers","Aromatic alcohols","Aryl alkyl ketones","Aryl ketones","Benzenoids","Benzofurans","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Coumarans","Cyclic alcohols and derivatives","Dialkyl ethers","Ethers","Hydrocarbon derivatives","Indanes","Indanones","Ketones","Lignans, neolignans and related compounds","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Primary alcohols","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001392","name":"Lignans, neolignans and related compounds","chemont_id":"CHEMONTID:0001392","description":"Plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed."},"description":"This compound belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.","substituents":["Neolignan skeleton","Indanone","Coumaran","Indane","Benzofuran","Aryl alkyl ketone","Aryl ketone","1-hydroxy-2-unsubstituted benzenoid","Alkyl aryl ether","Benzenoid","Cyclic alcohol","Secondary alcohol","Ketone","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Monocarboxylic acid or derivatives","Ether","Dialkyl ether","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Aromatic alcohol","Primary alcohol","Organooxygen compound","Carbonyl group","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001392","name":"Lignans, neolignans and related compounds","chemont_id":"CHEMONTID:0001392","description":"Plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001151","name":"Indanones","chemont_id":"CHEMONTID:0001151","description":"Compounds containing an indane ring bearing a ketone group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004189","name":"Coumarans","chemont_id":"CHEMONTID:0004189","description":"Compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000301","name":"Benzofurans","chemont_id":"CHEMONTID:0000301","description":"Organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom."},{"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/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/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/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/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/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/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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003073","name":"Aromatic alcohols","chemont_id":"CHEMONTID:0003073","description":"Compounds containing an alcohol group attached to an aromatic carbon."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["indanones (CHEBI:24789)","1-benzofurans (CHEBI:38830)","benzofurans (CHEBI:35259)","aromatic ketone (CHEBI:76224)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","ether (CHEBI:25698)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aromatic alcohol (CHEBI:33854)","phenylpropanoid (CHEBI:26004)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","indanes (CHEBI:46940)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ketone (CHEBI:17087)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzofuranoids (PK1310)"]},"npclassifier":{"isglycoside":false,"class_results":["Drimane sesquiterpenoids","Spriromeroterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids","Sesquiterpenoids"]}}