{"id":7480,"npaid":"NPA007480","original_name":"Pyripyropene A","mol_formula":"C31H37NO10","mol_weight":"583.6340","exact_mass":"583.2417","inchikey":"PMMQOFWSZRQWEV-RVTXXDJVSA-N","smiles":"CC(=O)OC[C@@]1([C@H](CC[C@]2([C@H]1C[C@@H]([C@@]3([C@@H]2[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)OC(=O)C)C)OC(=O)C)C","cluster_id":18,"node_id":18,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C31H37NO10/c1-16(33)38-15-30(5)22-13-24(40-18(3)35)31(6)27(29(22,4)10-9-23(30)39-17(2)34)26(36)25-21(42-31)12-20(41-28(25)37)19-8-7-11-32-14-19/h7-8,11-12,14,22-24,26-27,36H,9-10,13,15H2,1-6H3/t22-,23+,24+,26+,27-,29+,30+,31-/m1/s1","m_plus_h":"584.2490","m_plus_na":"606.2309","origin_reference":{"doi":"10.7164/antibiotics.46.1168","pmid":8360113,"authors":"Omura, Satoshi; TOMODA, HIROSHI; KIM, YOUNG KOOK; NISHIDA, HIROYUKI","title":"Pyripyropenes, highly potent inhibitors of acyl-CoA: cholesterol acyltransferase produced by Aspergillus fumigatus","journal":"Journal of Antibiotics","year":1993,"volume":"46","issue":"7","pages":"1168-1169"},"origin_organism":{"id":2944,"type":"Fungus","genus":"Neosartorya","species":"pseudofischeri","taxon":{"id":1247,"name":"Neosartorya","rank":"genus","taxon_db":"mycobank","external_id":"3480","ncbi_id":36629,"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":1240,"name":"Trichocomaceae","rank":"family","taxon_db":"mycobank","external_id":"81485","ncbi_id":28568}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.46.1168","structure_smiles":"CC(=O)OC[C@@]1([C@H](CC[C@]2([C@H]1C[C@@H]([C@@]3([C@@H]2[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)OC(=O)C)C)OC(=O)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001068"},{"external_db_name":"mibig","external_db_code":"BGC0000129"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000847631%NCGC00180218-02!%1!CCMSLIB00000847632%NCGC00180218-02!%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012141013%Suspect related to Pyripyropene A (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z 14.016 (putative explanation: Asn->Gln substitution|Asp->Glu substitution|Gly->Ala substitution|Methylation|Ser->Thr substitution|Val->Leu/Ile substitution|chain elongation; atomic difference: 1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012141015%Suspect related to Pyripyropene A (predicted molecular formula SIRIUS: unknown / BUDDY: C32H35N5O7) with delta m/z 18.01 (putative explanation: Proline oxidation to 5-hydroxy-2-aminovaleric acid|water; atomic difference: 2H,1O|2H,1O) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722533%NCGC00180218-02! [IIN-based on: CCMSLIB00000847631]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722534%NCGC00180218-02! [IIN-based on: CCMSLIB00000847631]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722535%NCGC00180218-02! [IIN-based on: CCMSLIB00000847631]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722536%NCGC00180218-02! [IIN-based: Match]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969349%Suspect related to NCGC00180218-02! (predicted molecular formula: C29H35NO9) with delta m/z -42.01 (putative explanation: Glu->Ser substitution|Hydrolysis, deacetylation; atomic difference: -2C,-2H,-1O|-2C,-2H,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969350%Suspect related to NCGC00180218-02! (predicted molecular formula: C19H37N7O12) with delta m/z -27.985 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969351%Suspect related to NCGC00180218-02! (predicted molecular formula: C23H45N7O8S2) with delta m/z 28.031 (putative explanation: Acetaldehyde +28|Ala->Val substitution|Cys->Met substitution|Ethylation|di-Methylation; atomic difference: 2C,4H|2C,4H|2C,4H|2C,4H|2C,4H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969352%Suspect related to NCGC00180218-02! [IIN-based: Match] (predicted molecular formula: C24H35N3O11) with delta m/z -42.01 (putative explanation: Glu->Ser substitution|Hydrolysis, deacetylation; atomic difference: -2C,-2H,-1O|-2C,-2H,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009980808%Suspect related to Pyripyropene A (predicted molecular formula: unknown) with delta m/z -42.01 (putative explanation: Glu->Ser substitution|Hydrolysis, deacetylation; atomic difference: -2C,-2H,-1O|-2C,-2H,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009980809%Suspect related to Pyripyropene A (predicted molecular formula: unknown) with delta m/z -18.011 (putative explanation: Dehydration|Pyro-glu from E|carbodiimide crosslinker; atomic difference: -2H,-1O|-2H,-1O|-2H,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009980810%Suspect related to Pyripyropene A (predicted molecular formula: unknown) with delta m/z 14.016 (putative explanation: Asn->Gln substitution|Asp->Glu substitution|Gly->Ala substitution|Methylation|Ser->Thr substitution|Val->Leu/Ile substitution|chain elongation; atomic difference: 1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009980811%Suspect related to Pyripyropene A (predicted molecular formula: unknown) with delta m/z 28.021 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009980812%Suspect related to Pyripyropene A (predicted molecular formula: unknown) with delta m/z 18.01 (putative explanation: Proline oxidation to 5-hydroxy-2-aminovaleric acid|water; atomic difference: 2H,1O|2H,1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129552%Suspect related to NCGC00180218-02! (predicted molecular formula SIRIUS: C29H35NO9 / BUDDY: C30H31N5O5) with delta m/z -42.01 (putative explanation: Glu->Ser substitution|Hydrolysis, deacetylation; atomic difference: -2C,-2H,-1O|-2C,-2H,-1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129553%Suspect related to NCGC00180218-02! (predicted molecular formula SIRIUS: C19H37N7O12 / BUDDY: C31H33N5O5) with delta m/z -27.985 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129554%Suspect related to NCGC00180218-02! (predicted molecular formula SIRIUS: C23H45N7O8S2 / BUDDY: C34H37N5O6) with delta m/z 28.031 (putative explanation: Acetaldehyde +28|Ala->Val substitution|Cys->Met substitution|Ethylation|di-Methylation; atomic difference: 2C,4H|2C,4H|2C,4H|2C,4H|2C,4H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129555%Suspect related to NCGC00180218-02! [IIN-based: Match] (predicted molecular formula SIRIUS: C24H35N3O11 / BUDDY: C29H35NO9) with delta m/z -42.01 (putative explanation: Glu->Ser substitution|Hydrolysis, deacetylation; atomic difference: -2C,-2H,-1O|-2C,-2H,-1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012141014%Suspect related to Pyripyropene A (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z 28.021 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012141011%Suspect related to Pyripyropene A (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z -42.01 (putative explanation: Glu->Ser substitution|Hydrolysis, deacetylation; atomic difference: -2C,-2H,-1O|-2C,-2H,-1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012141012%Suspect related to Pyripyropene A (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z -18.011 (putative explanation: Dehydration|Pyro-glu from E|carbodiimide crosslinker; atomic difference: -2H,-1O|-2H,-1O|-2H,-1O) [M+H]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0022901"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=PMMQOFWSZRQWEV-RVTXXDJVSA-N"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000258","name":"Steroids and steroid derivatives","chemont_id":"CHEMONTID:0000258","description":"Compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. 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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/C0001986","name":"Tricarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001986","description":"Carboxylic acids containing exactly three carboxyl groups."},{"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/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000089","name":"Pyridines and derivatives","chemont_id":"CHEMONTID:0000089","description":"Compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003891","name":"Vinylogous esters","chemont_id":"CHEMONTID:0003891","description":"Organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/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/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/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/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/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. 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Pnictogens are p-block element atoms that are in the group 15 of the periodic table."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:64695","annotations":["organic heterotetracyclic compound","sesquiterpenoid"]}],"predicted_chebi_terms":["organic heterotricyclic compound (CHEBI:26979)","organooxygen compound (CHEBI:36963)","naphthalenes (CHEBI:25477)","carbonyl compound (CHEBI:36586)","aromatic ether (CHEBI:35618)","pyranone (CHEBI:37963)","pyridines (CHEBI:26421)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","organonitrogen compound (CHEBI:35352)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","1-hydroxy steroid (CHEBI:71017)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","ether (CHEBI:25698)","pyrans (CHEBI:26407)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","lipid (CHEBI:18059)","steroid (CHEBI:35341)","hydroxy steroid (CHEBI:35350)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Sterol Lipids (ST)"]},"npclassifier":{"isglycoside":false,"class_results":["Triketide meroterpenoids"],"pathway_results":["Polyketides","Terpenoids"],"superclass_results":["Meroterpenoids"]}}