{"id":8864,"npaid":"NPA008864","original_name":"Communesin A","mol_formula":"C28H32N4O2","mol_weight":"456.5900","exact_mass":"456.2525","inchikey":"QKUUVGNHUMKUAN-CBRPJXDCSA-N","smiles":"CC(=O)N1CC[C@]23[C@H]1N4CC[C@]25[C@H](NC6=CC=CC=C36)N(C7=CC=CC(=C57)[C@H]4C8C(O8)(C)C)C","cluster_id":71,"node_id":66,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H32N4O2/c1-16(33)31-14-12-27-18-9-5-6-10-19(18)29-24-28(27)13-15-32(25(27)31)22(23-26(2,3)34-23)17-8-7-11-20(21(17)28)30(24)4/h5-11,22-25,29H,12-15H2,1-4H3/t22-,23?,24+,25+,27-,28-/m0/s1","m_plus_h":"457.2598","m_plus_na":"479.2417","origin_reference":{"doi":"10.1016/s0040-4039(00)77612-x","pmid":null,"authors":"Numata, Atsushi; Takahashi, Chika; Ito, Yoshinori; Takada, Tamie; Kawai, Kenzo; et al.","title":"COMMUNESINS, CYTOTOXIC METABOLITES OF A FUNGUS ISOLATED FROM A MARINE ALGA","journal":"Tetrahedron Letters","year":1993,"volume":"34","issue":"14","pages":"2355-2358"},"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":"10.1016/s0040-4039(00)77612-x","structure_smiles":"CC(=O)N1CC[C@]23[C@H]1N4CC[C@]25[C@H](NC6=CC=CC=C36)N(C7=CC=CC(=C57)[C@H]4C8C(O8)(C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001205"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000478120%3%Communesin&A&(identified&trough&in&silico&generated&spectrum)"}],"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":"[H]C1(OC1(C)C)[C@@]1([H])N2CC[C@]34C5=C1C=CC=C5N(C)[C@@]3([H])NC1=CC=CC=C1[C@]41CCN(C(C)=O)[C@]21[H]","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=QKUUVGNHUMKUAN-CBRPJXDCSA-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. 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Indole is a bicyclic  compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},"ancestors":["Acetamides","Alpha carbolines","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aminoquinolines and derivatives","Azacyclic compounds","Azepines","Benzazepines","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dialkylarylamines","Diazanaphthalenes","Epoxides","Ethers","Hydrocarbon derivatives","Hydroquinolines","Indoles and derivatives","N-acylpyrrolidines","Naphthyridines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Piperidines","Pyridoindoles","Pyrrolidines","Quinolines and derivatives","Secondary alkylarylamines","Secondary amines","Tertiary alkylarylamines","Tertiary amines","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 alpha carbolines. These are organic compounds containing a pyrido[2,3-b]indole core (which is a pyridine fused to an indole).","substituents":["Alpha-carboline","Benzazepine","Aminoquinoline","Diazanaphthalene","Naphthyridine","Tetrahydroquinoline","Dialkylarylamine","N-acylpyrrolidine","Secondary aliphatic/aromatic amine","Azepine","Benzenoid","Piperidine","Acetamide","Tertiary carboxylic acid amide","Pyrrolidine","Carboxamide group","Amino acid or derivatives","Oxacycle","Azacycle","Secondary amine","Ether","Oxirane","Dialkyl ether","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","Amine","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001913","name":"Alpha carbolines","chemont_id":"CHEMONTID:0001913","description":"Organic compounds containing a pyrido[2,3-b]indole core (which is a pyridine fused to an indole)."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000293","name":"Benzazepines","chemont_id":"CHEMONTID:0000293","description":"Organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000053","name":"Aminoquinolines and derivatives","chemont_id":"CHEMONTID:0000053","description":"Organic compounds containing an amino group attached to a quinoline ring system."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001857","name":"Naphthyridines","chemont_id":"CHEMONTID:0001857","description":"Compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001715","name":"Hydroquinolines","chemont_id":"CHEMONTID:0001715","description":"Derivatives of  quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003023","name":"N-acylpyrrolidines","chemont_id":"CHEMONTID:0003023","description":"N-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003901","name":"Dialkylarylamines","chemont_id":"CHEMONTID:0003901","description":"Aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002458","name":"Secondary alkylarylamines","chemont_id":"CHEMONTID:0002458","description":"Secondary alkylarylamines with the general formula HN(R)R' (R = alkyl, R' = aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000069","name":"Azepines","chemont_id":"CHEMONTID:0000069","description":"Organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000195","name":"Piperidines","chemont_id":"CHEMONTID:0000195","description":"Compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms."},{"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/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/C0003922","name":"Acetamides","chemont_id":"CHEMONTID:0003922","description":"Organic compounds with the general formula RNHC(=O)CH3, where R= organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000347","name":"Amino acids and derivatives","chemont_id":"CHEMONTID:0000347","description":"Organic compounds containing an amine group, a carboxylic acid group (or a derivative thereof), and a side-chain that is specific to each amino acid."},{"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/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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/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."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzazepine (CHEBI:35676)","aminoquinoline (CHEBI:36709)","naphthyridine derivative (CHEBI:73539)","quinolines (CHEBI:26513)","N-acylpyrrolidine (CHEBI:46766)","dialkylarylamine (CHEBI:23665)","tertiary amino compound (CHEBI:50996)","secondary amine (CHEBI:32863)","azepine (CHEBI:48105)","piperidines (CHEBI:26151)","benzenoid aromatic compound (CHEBI:33836)","carboxamide (CHEBI:37622)","acetamides (CHEBI:22160)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","oxacycle (CHEBI:38104)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","pyridoindole (CHEBI:48888)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","azaarene (CHEBI:50893)","pyrrolidines (CHEBI:38260)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","tertiary amine (CHEBI:32876)","amide (CHEBI:32988)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","oxygen molecular entity (CHEBI:25806)","indoles (CHEBI:24828)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Aspidosperma type"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}