{"id":4272,"npaid":"NPA004272","original_name":"Prenylcyclotryprostatin B","mol_formula":"C28H35N3O5","mol_weight":"493.6040","exact_mass":"493.2577","inchikey":"ZWMOSRAJNUGNFO-RZVQSFSYSA-N","smiles":"CC(=CCN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N4C(=O)[C@@H]5CCCN5C(=O)[C@]4([C@H]3OC)O)C=C(C)C)C","cluster_id":414,"node_id":373,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H35N3O5/c1-16(2)11-13-29-21-15-18(35-5)9-10-19(21)23-24(29)22(14-17(3)4)31-26(32)20-8-7-12-30(20)27(33)28(31,34)25(23)36-6/h9-11,14-15,20,22,25,34H,7-8,12-13H2,1-6H3/t20-,22-,25-,28-/m0/s1","m_plus_h":"494.2650","m_plus_na":"516.2469","origin_reference":{"doi":"10.1002/cbdv.201100061","pmid":22344914,"authors":"Wang, Yu; Li, Zhan-Lin; Bai, Jiao; Zhang, Li-Min; Wu, Xin; Zhang, Lin; Pei, Yue-Hu; Jing, Yong-Kui; Hua, Hui-Ming","title":"2,5-Diketopiperazines from the Marine-Derived Fungus Aspergillus fumigatus YK-7","journal":"Chemistry and Biodiversity","year":2012,"volume":"9","issue":"2","pages":"385-393"},"origin_organism":{"id":2427,"type":"Fungus","genus":"Aspergillus","species":"fumigatus YK-7","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"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":"10.1002/cbdv.201100061","structure_smiles":"CC(=CCN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N4C(=O)[C@@H]5CCCN5C(=O)[C@]4([C@H]3OC)O)C=C(C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010653"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000211","name":"Indoles and derivatives","chemont_id":"CHEMONTID:0000211","description":"Organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},"smiles":"CO[C@H]1c2c([C@H](C=C(C)C)N3C(=O)[C@@H]4CCCN4C(=O)[C@@]13O)n(CC=C(C)C)c1cc(OC)ccc21","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=ZWMOSRAJNUGNFO-RZVQSFSYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001213","name":"Pyridoindoles","chemont_id":"CHEMONTID:0001213","description":"Compounds containing a pyridoindole, which consists of a pyridine fused to an indole. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. 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Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["indoles (CHEBI:24828)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","piperazinone (CHEBI:46846)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","N-alkylpiperazine (CHEBI:46845)","pyrroles (CHEBI:26455)","organic aromatic compound (CHEBI:33659)","pyrrolidines (CHEBI:38260)","carboxamide (CHEBI:37622)","lactam (CHEBI:24995)","ether (CHEBI:25698)","organonitrogen heterocyclic compound (CHEBI:38101)","amino alcohol (CHEBI:22478)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","beta-carbolines (CHEBI:60834)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","piperazines (CHEBI:26144)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","pyridoindole (CHEBI:48888)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Indole diketopiperazine alkaloids (L-Trp, L-Pro)"],"pathway_results":["Alkaloids","Amino acids and Peptides"],"superclass_results":["Peptide alkaloids"]}}