{"id":21302,"npaid":"NPA021302","original_name":"Paraherquamide F","mol_formula":"C28H35N3O3","mol_weight":"461.6060","exact_mass":"461.2678","inchikey":"HHDYWLZQNLNPNX-UNGBKTFNSA-N","smiles":"C[C@H]1CCN2[C@]13C[C@@H]4[C@](C2)(C[C@@]5(C4(C)C)C6=C(C7=C(C=C6)OC(C=C7)(C)C)NC5=O)N(C3=O)C","cluster_id":193,"node_id":181,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H35N3O3/c1-16-10-12-31-15-26-14-27(25(4,5)20(26)13-28(16,31)23(33)30(26)6)18-7-8-19-17(21(18)29-22(27)32)9-11-24(2,3)34-19/h7-9,11,16,20H,10,12-15H2,1-6H3,(H,29,32)/t16-,20-,26+,27+,28+/m0/s1","m_plus_h":"462.2751","m_plus_na":"484.2570","origin_reference":{"doi":"10.7164/antibiotics.43.1380","pmid":2272915,"authors":"Liesch JM; Wichmann CF","title":"Novel antinematodal and antiparasitic agents from Penicillium charlesii. II. Structure determination of paraherquamides B, C, D, E, F, and G.","journal":"Journal of Antibiotics","year":1990,"volume":"43","issue":"11","pages":"1380-1386"},"origin_organism":{"id":6497,"type":"Fungus","genus":"Penicillium","species":"charlesii","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.43.1380","structure_smiles":"C[C@H]1CCN2[C@]13C[C@@H]4[C@](C2)(C[C@@]5(C4(C)C)C6=C(C7=C(C=C6)OC(C=C7)(C)C)NC5=O)N(C3=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010907"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000123","name":"Benzopyrans","chemont_id":"CHEMONTID:0000123","description":"Organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},"smiles":"[H][C@]1(C)CCN2C[C@]34C[C@@]5(C(O)=NC6=C5C=CC5=C6C=CC(C)(C)O5)C(C)(C)[C@]3([H])C[C@]12C(=O)N4C","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=HHDYWLZQNLNPNX-UNGBKTFNSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003410","name":"1-benzopyrans","chemont_id":"CHEMONTID:0003410","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position."},"ancestors":["1-benzopyrans","2,2-dimethyl-1-benzopyrans","3-alkylindoles","Alkyl aryl ethers","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aralkylamines","Azacyclic compounds","Azaspirodecane derivatives","Benzenoids","Benzopyrans","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Delta lactams","Diazinanes","Ethers","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Indolizidines","Lactams","N-alkylpiperazines","N-alkylpyrrolidines","N-methylpiperazines","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Piperazines","Piperidines","Piperidinones","Propargyl-type 1,3-dipolar organic compounds","Pyrrolidines","Tertiary amines","Tertiary carboxylic acid amides","Trialkylamines"],"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 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.","substituents":["2,2-dimethyl-1-benzopyran","Alpha-amino acid or derivatives","Azaspirodecane","3-alkylindole","Indole or derivatives","Indolizidine","Alkyl aryl ether","Delta-lactam","N-methylpiperazine","Aralkylamine","N-alkylpiperazine","Piperidinone","Benzenoid","Piperidine","N-alkylpyrrolidine","Piperazine","1,4-diazinane","Cyclic carboximidic acid","Pyrrolidine","Tertiary carboxylic acid amide","Tertiary aliphatic amine","Tertiary amine","Amino acid or derivatives","Carboxamide group","Lactam","Propargyl-type 1,3-dipolar organic compound","Organic 1,3-dipolar compound","Azacycle","Oxacycle","Ether","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organonitrogen compound","Carbonyl group","Organopnictogen compound","Organooxygen compound","Organic nitrogen compound","Amine","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003522","name":"2,2-dimethyl-1-benzopyrans","chemont_id":"CHEMONTID:0003522","description":"Organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000130","name":"Azaspirodecane derivatives","chemont_id":"CHEMONTID:0000130","description":"Organic compounds containing a spirodecane moiety with at least one nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004196","name":"3-alkylindoles","chemont_id":"CHEMONTID:0004196","description":"Compounds containing an indole moiety that carries an alkyl chain at the 3-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000251","name":"Indolizidines","chemont_id":"CHEMONTID:0000251","description":"Polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003899","name":"Aralkylamines","chemont_id":"CHEMONTID:0003899","description":"Alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001581","name":"Piperidinones","chemont_id":"CHEMONTID:0001581","description":"Compounds containing a piperidine ring which bears a ketone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000164","name":"Delta lactams","chemont_id":"CHEMONTID:0000164","description":"Cyclic organic compounds containing a piperidin-2-one moiety."},{"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/C0003358","name":"N-methylpiperazines","chemont_id":"CHEMONTID:0003358","description":"Organic compounds containing a piperazine ring where the nitrogen ring atom carries a methyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003449","name":"N-alkylpyrrolidines","chemont_id":"CHEMONTID:0003449","description":"Compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"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/C0003881","name":"Cyclic carboximidic acids","chemont_id":"CHEMONTID:0003881","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002239","name":"Trialkylamines","chemont_id":"CHEMONTID:0002239","description":"Organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"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/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/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide 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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["azaspiro compound (CHEBI:35624)","indoles (CHEBI:24828)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","indolizines (CHEBI:38485)","aralkylamine (CHEBI:18000)","piperidones (CHEBI:48589)","delta-lactam (CHEBI:77727)","aromatic ether (CHEBI:35618)","N-methylpiperazine (CHEBI:46920)","benzenoid aromatic compound (CHEBI:33836)","N-alkylpyrrolidine (CHEBI:46775)","carboxamide (CHEBI:37622)","carboximidic acid (CHEBI:48378)","tertiary amino compound (CHEBI:50996)","dipolar compound (CHEBI:51151)","organonitrogen heterocyclic compound (CHEBI:38101)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","1-benzopyran (CHEBI:38443)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","piperidines (CHEBI:26151)","lactam (CHEBI:24995)","oxygen molecular entity (CHEBI:25806)","ether (CHEBI:25698)","piperazines (CHEBI:26144)","N-alkylpiperazine (CHEBI:46845)","pyrrolidines (CHEBI:38260)","amide (CHEBI:32988)","tertiary amine (CHEBI:32876)","benzopyran (CHEBI:22727)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Indole diketopiperazine alkaloids (L-Trp, L-Pro)"],"pathway_results":["Alkaloids","Amino acids and Peptides"],"superclass_results":["Peptide alkaloids"]}}