{"id":7772,"npaid":"NPA007772","original_name":"Guanacastepene H","mol_formula":"C22H29NO5","mol_weight":"387.4760","exact_mass":"387.2046","inchikey":"QINHVIKQXOBDPB-BEQPXQGTSA-N","smiles":"CC(C)[C@H]1C([C@@]2(C3=C4C5=C(C(=O)CC[C@]5(CC[C@]13C)C)C(=O)N4CCO2)O)O","cluster_id":3431,"node_id":2592,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H29NO5/c1-11(2)14-18(25)22(27)17-16-15-13(19(26)23(16)9-10-28-22)12(24)5-6-20(15,3)7-8-21(14,17)4/h11,14,18,25,27H,5-10H2,1-4H3/t14-,18?,20-,21+,22-/m0/s1","m_plus_h":"388.2119","m_plus_na":"410.1938","origin_reference":{"doi":"10.1021/ja016176y","pmid":11583556,"authors":"Brady, Sean F.; Bondi, Shana M.; Clardy, Jon","title":"The Guanacastepenes: A Highly Diverse Family of Secondary Metabolites Produced by an Endophytic Fungus","journal":"Journal of the American Chemical Society","year":2001,"volume":"123","issue":"40","pages":"9900-9901"},"origin_organism":{"id":215,"type":"Fungus","genus":"Unknown-fungus","species":"sp. cR115","taxon":{"id":1724,"name":"Unknown-fungus","rank":"genus","taxon_db":"mycobank","external_id":null,"ncbi_id":null,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ja016176y","structure_smiles":"CC(C)[C@H]1C([C@@]2(C3=C4C5=C(C(=O)CC[C@]5(CC[C@]13C)C)C(=O)N4CCO2)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003873"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001819","name":"Isoindoles and derivatives","chemont_id":"CHEMONTID:0001819","description":"Polycyclic compounds containing an isoindole moiety, which is structurally characterized by a cyclohexadiene fused to a pyrrole ring."},"smiles":"CC(C)[C@H]1C(O)[C@@]2(O)OCCN3C(=O)C4=C5C3=C2[C@]1(C)CC[C@]5(C)CCC4=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=QINHVIKQXOBDPB-BEQPXQGTSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002496","name":"Isoindolines","chemont_id":"CHEMONTID:0002496","description":"Heterocyclic compounds containing a 2,3-dihydro-1H-iso-indole moiety."},"ancestors":["1,4-oxazepines","Alcohols and polyols","Azacyclic compounds","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Cyclohexenones","Ethers","Hemiacetals","Hydrocarbon derivatives","Isoindoles and derivatives","Isoindolines","Isoindolones","Ketones","Lactams","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxazepines","Pyrrolines","Secondary alcohols","Tertiary carboxylic acid amides"],"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 isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.","substituents":["Isoindolone","Para-oxazepine","Cyclohexenone","Cyclic alcohol","Tertiary carboxylic acid amide","Pyrroline","Carboxamide group","Hemiacetal","Secondary alcohol","Ketone","Lactam","Carboxylic acid derivative","Oxacycle","Azacycle","Organic nitrogen compound","Organonitrogen compound","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Organopnictogen compound","Organic oxygen compound","Carbonyl group","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001820","name":"Isoindolones","chemont_id":"CHEMONTID:0001820","description":"Aromatic polycyclic compounds that an isoindole bearing a ketone."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001339","name":"1,4-oxazepines","chemont_id":"CHEMONTID:0001339","description":"Organic compounds containing an aromatic seven-membered wring containing a nitrogen and an oxygen atom, a positions 1 and 4, respectively."},{"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/C0000091","name":"Pyrrolines","chemont_id":"CHEMONTID:0000091","description":"Compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms."},{"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/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/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/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/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/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."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["cyclohexenones (CHEBI:48953)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","carboxamide (CHEBI:37622)","pyrroline (CHEBI:23763)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","hemiacetal (CHEBI:5653)","organic hydroxy compound (CHEBI:33822)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","isoindoles (CHEBI:24897)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","organic heterocyclic compound (CHEBI:24532)","amide (CHEBI:32988)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","ether (CHEBI:25698)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Guanacastane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}