{"id":11876,"npaid":"NPA011876","original_name":"Benzomalvin C","mol_formula":"C24H17N3O3","mol_weight":"395.4180","exact_mass":"395.1270","inchikey":"TWDKBDSVUUKABK-GBXCKJPGSA-N","smiles":"CN1C(=O)C2=CC=CC=C2N3C(=O)C4=CC=CC=C4N=C3[C@]15[C@@H](O5)C6=CC=CC=C6","cluster_id":4534,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H17N3O3/c1-26-21(28)17-12-6-8-14-19(17)27-22(29)16-11-5-7-13-18(16)25-23(27)24(26)20(30-24)15-9-3-2-4-10-15/h2-14,20H,1H3/t20-,24+/m0/s1","m_plus_h":"396.1343","m_plus_na":"418.1162","origin_reference":{"doi":"10.7164/antibiotics.47.515","pmid":7518818,"authors":"Sun; Barrow; Sedlock; Gillum; Cooper","title":"Benzomalvins, new substance P inhibitors from a Penicillium sp","journal":"Journal of Antibiotics","year":1994,"volume":"47","issue":"5","pages":"515-522"},"origin_organism":{"id":113,"type":"Fungus","genus":"Penicillium","species":"sp.","taxon":{"id":1239,"name":"Penicillium","rank":"genus","taxon_db":"mycobank","external_id":"9257","ncbi_id":5073,"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":"10.7164/antibiotics.47.515","structure_smiles":"CN1C(=O)C2=CC=CC=C2N3C(=O)C4=CC=CC=C4N=C3[C@]15[C@@H](O5)C6=CC=CC=C6","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129617%Suspect related to NCGC00180312-03_C24H17N3O3_Spiro[oxirane-2,7'(13'H)-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'(6'H)-dione, 6'-methyl-3-phenyl-, (2S,3S)- (predicted molecular formula SIRIUS: C22H14N2O2 / BUDDY: C22H14N2O2) with delta m/z -57.022 (putative explanation: Asn->Gly substitution|Gln->Ala substitution|Methylformamide loss; atomic difference: -2C,-3H,-1N,-1O|-2C,-3H,-1N,-1O|-2C,-3H,-1N,-1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004688221%3%(2S,3S)-6'-methyl-3-phenylspiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'-dione"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004688222%3%(2S,3S)-6'-methyl-3-phenylspiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'-dione"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004708275%3%(2S,3S)-6'-methyl-3-phenylspiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'-dione"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004708276%3%(2S,3S)-6'-methyl-3-phenylspiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'-dione"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004708277%3%(2S,3S)-6'-methyl-3-phenylspiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'-dione"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004708278%3%(2S,3S)-6'-methyl-3-phenylspiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'-dione"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004708279%3%(2S,3S)-6'-methyl-3-phenylspiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'-dione"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004708280%3%(2S,3S)-6'-methyl-3-phenylspiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'-dione"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004708281%3%(2S,3S)-6'-methyl-3-phenylspiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'-dione"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004708282%3%(2S,3S)-6'-methyl-3-phenylspiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'-dione"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004708283%3%(2S,3S)-6'-methyl-3-phenylspiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'-dione"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004708284%3%(2S,3S)-6'-methyl-3-phenylspiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'-dione"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004708285%3%(2S,3S)-6'-methyl-3-phenylspiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'-dione"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004708286%3%(2S,3S)-6'-methyl-3-phenylspiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'-dione"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004708287%3%(2S,3S)-6'-methyl-3-phenylspiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'-dione"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004708288%3%(2S,3S)-6'-methyl-3-phenylspiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'-dione"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004708289%3%(2S,3S)-6'-methyl-3-phenylspiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'-dione"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000851763%NCGC00180312-03_C24H17N3O3_Spiro[oxirane-2,7'(13'H)-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'(6'%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000478450%2%Benzomalvin&C_120256"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969414%Suspect related to NCGC00180312-03_C24H17N3O3_Spiro[oxirane-2,7'(13'H)-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'(6'H)-dione, 6'-methyl-3-phenyl-, (2S,3S)- (predicted molecular formula: C22H14N2O2) with delta m/z -57.022 (putative explanation: Asn->Gly substitution|Gln->Ala substitution|Methylformamide loss; atomic difference: -2C,-3H,-1N,-1O|-2C,-3H,-1N,-1O|-2C,-3H,-1N,-1O)%4"},{"external_db_name":"npmrd","external_db_code":"NP0022233"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001132","name":"Pyrimidodiazepines","chemont_id":"CHEMONTID:0001132","description":"Compounds containing a pyrimidoazepine moiety, which consists of a pyrimidine fused to a piperazine ring by a bond. Pyrimidine is 6-membered ring consisting of five carbon atoms and two nitrogen atoms at ring positions 1 and 3. Diazepine is a 7-membered ring consisting of five carbon atoms and two nitrogen centers."},"smiles":"CN1C(=O)C2=CC=CC=C2N2C(=O)C3=CC=CC=C3N=C2[C@@]11O[C@H]1C1=CC=CC=C1","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=TWDKBDSVUUKABK-GBXCKJPGSA-N","subclass":null,"ancestors":["1,4-benzodiazepines","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Benzodiazepines","Benzodiazines","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Diazanaphthalenes","Diazines","Epoxides","Heteroaromatic compounds","Hydrocarbon derivatives","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","Pyrimidines and pyrimidine derivatives","Pyrimidodiazepines","Pyrimidones","Quinazolines","Tertiary carboxylic acid amides","Vinylogous 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 pyrimidodiazepines. These are compounds containing a pyrimidoazepine moiety, which consists of a pyrimidine fused to a piperazine ring by a bond. Pyrimidine is 6-membered ring consisting of five carbon atoms and two nitrogen atoms at ring positions 1 and 3. Diazepine is a 7-membered ring consisting of five carbon atoms and two nitrogen centers.","substituents":["Benzodiazepine","Pyrimidodiazepine","1,4-benzodiazepine","Quinazoline","Pyrimidone","Monocyclic benzene moiety","Pyrimidine","Benzenoid","Heteroaromatic compound","Vinylogous amide","Tertiary carboxylic acid amide","Carboxamide group","Lactam","Oxirane","Carboxylic acid derivative","Oxacycle","Azacycle","Hydrocarbon derivative","Organic oxide","Organooxygen compound","Organonitrogen compound","Organic nitrogen compound","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001132","name":"Pyrimidodiazepines","chemont_id":"CHEMONTID:0001132","description":"Compounds containing a pyrimidoazepine moiety, which consists of a pyrimidine fused to a piperazine ring by a bond. Pyrimidine is 6-membered ring consisting of five carbon atoms and two nitrogen atoms at ring positions 1 and 3. Diazepine is a 7-membered ring consisting of five carbon atoms and two nitrogen centers."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004097","name":"1,4-benzodiazepines","chemont_id":"CHEMONTID:0004097","description":"Organic compounds containing a benzene ring fused to a 1,4-azepine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000485","name":"Quinazolines","chemont_id":"CHEMONTID:0000485","description":"Compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000291","name":"Pyrimidones","chemont_id":"CHEMONTID:0000291","description":"Compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003890","name":"Vinylogous amides","chemont_id":"CHEMONTID:0003890","description":"Organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/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/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/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/C0000159","name":"Epoxides","chemont_id":"CHEMONTID:0000159","description":"Compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms)."},{"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/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},{"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":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzodiazepine (CHEBI:22720)","quinazolines (CHEBI:38530)","pyrimidone (CHEBI:38337)","benzenes (CHEBI:22712)","enone (CHEBI:51689)","enamine (CHEBI:47989)","carboxamide (CHEBI:37622)","organic aromatic compound (CHEBI:33659)","lactam (CHEBI:24995)","oxacycle (CHEBI:38104)","epoxide (CHEBI:32955)","organonitrogen heterocyclic compound (CHEBI:38101)","organooxygen compound (CHEBI:36963)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","pyrimidodiazepine (CHEBI:39306)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","azaarene (CHEBI:50893)","diazines (CHEBI:38313)","pyrimidines (CHEBI:39447)","benzenoid aromatic compound (CHEBI:33836)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Quinazoline alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Anthranilic acid alkaloids"]}}