{"id":11585,"npaid":"NPA011585","original_name":"Indocarbazostatin B","mol_formula":"C28H22N4O7","mol_weight":"526.5050","exact_mass":"526.1488","inchikey":"VEXMHCAEEISMPG-ZXOINBKBSA-N","smiles":"CCOC(=O)[C@@]1(C[C@@H]2N3C4=CC=CC=C4C5=C6C(=C7C8=C(C=CC(=C8N)O)N(C7=C53)[C@]1(O2)C)C(=O)NC6=O)O","cluster_id":1325,"node_id":1117,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H22N4O7/c1-3-38-26(36)28(37)10-15-31-12-7-5-4-6-11(12)16-19-20(25(35)30-24(19)34)18-17-13(8-9-14(33)21(17)29)32(23(18)22(16)31)27(28,2)39-15/h4-9,15,33,37H,3,10,29H2,1-2H3,(H,30,34,35)/t15-,27+,28-/m1/s1","m_plus_h":"527.1561","m_plus_na":"549.1380","origin_reference":{"doi":"10.7164/antibiotics.55.355","pmid":12061542,"authors":"Matsuura, Nobuyasu; Tamehiro, Norimasa; Andoh, Tsutomu; Kawashima, Akira; Ubukata, Makoto","title":"Indocarbazostatin and indocarbazostatin B, novel inhibitors of NGF-induced neuronal differentiation in PC12 cells. I. Screening, taxonomy, fermentation and biological activities","journal":"Journal of Antibiotics","year":2002,"volume":"55","issue":"4","pages":"355-362"},"origin_organism":{"id":3898,"type":"Bacterium","genus":"Streptomyces","species":"sp.","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.55.355","structure_smiles":"CCOC(=O)[C@@]1(C[C@@H]2N3C4=CC=CC=C4C5=C6C(=C7C8=C(C=CC(=C8N)O)N(C7=C53)[C@]1(O2)C)C(=O)NC6=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004201"}],"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":"CCOC(=O)[C@]1(O)C[C@H]2O[C@]1(C)N1C3=C(C4=C5C(=O)NC(=O)C5=C5C6=CC=CC=C6N2C5=C14)C(N)=C(O)C=C3","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=VEXMHCAEEISMPG-ZXOINBKBSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000210","name":"Carbazoles","chemont_id":"CHEMONTID:0000210","description":"Compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzenoids","Carbazoles","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acid imides","Carboxylic acids and derivatives","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Hydroxyindoles","Indoles","Indoles and derivatives","Indolocarbazoles","Isoindoles and derivatives","Isoindolines","Isoindolones","Monocarboxylic acids and derivatives","N-unsubstituted carboxylic acid imides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxolanes","Phenols","Phthalimides","Primary amines","Pyrroles","Pyrrolo[2,3-a]carbazoles","Pyrrolocarbazoles","Pyrroloindoles","Tertiary alcohols"],"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 indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole.","substituents":["Indolocarbazole","Pyrrolo[2,3-a]carbazole","Pyrroloindole","Phthalimide","Hydroxyindole","Isoindolone","Indole","Isoindoline","Isoindole or derivatives","1-hydroxy-2-unsubstituted benzenoid","Phenol","Benzenoid","Carboxylic acid imide","Heteroaromatic compound","Carboxylic acid imide, n-unsubstituted","Oxolane","Pyrrole","Tertiary alcohol","Amino acid or derivatives","Carboxylic acid ester","Carboxylic acid derivative","Azacycle","Monocarboxylic acid or derivatives","Oxacycle","Organooxygen compound","Organic oxide","Organic oxygen compound","Organic nitrogen compound","Alcohol","Hydrocarbon derivative","Amine","Primary amine","Carbonyl group","Organonitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001866","name":"Indolocarbazoles","chemont_id":"CHEMONTID:0001866","description":"Polycyclic aromatic compounds containing an indole fused to a carbazole."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001865","name":"Pyrrolocarbazoles","chemont_id":"CHEMONTID:0001865","description":"Compounds containing a pyrrolocarbazole moiety, which is a tetracyclic heterocycle which consists of a pyrrole ring fused to a carbazole."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004392","name":"Pyrrolo[2,3-a]carbazoles","chemont_id":"CHEMONTID:0004392","description":"A subclass of pyrrolocarbazoles, where the pyrrole ring fused to the carbazole contains a nitrogen atom adjacent to the C2-atom of the carbazole ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001733","name":"Pyrroloindoles","chemont_id":"CHEMONTID:0001733","description":"Compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic  compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004749","name":"Phthalimides","chemont_id":"CHEMONTID:0004749","description":"Aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004162","name":"Hydroxyindoles","chemont_id":"CHEMONTID:0004162","description":"Organic compounds containing an indole moiety that carries a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002497","name":"Indoles","chemont_id":"CHEMONTID:0002497","description":"Compounds containing an indole moiety, which consists of pyrrole ring fused to benzene  to form 2,3-benzopyrrole."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not 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/C0000090","name":"Pyrroles","chemont_id":"CHEMONTID:0000090","description":"Compounds containing a pyrrole ring, which is a five-member aromatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001659","name":"N-unsubstituted carboxylic acid imides","chemont_id":"CHEMONTID:0001659","description":"Compounds comprising an N-unsubstituted carboxylic acid imide group, with the general structure R1N(C(R2)=O)C(R3)=O (R1,R2,R3=H, alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001967","name":"Oxolanes","chemont_id":"CHEMONTID:0001967","description":"Organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms."},{"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/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/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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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/C0002450","name":"Primary amines","chemont_id":"CHEMONTID:0002450","description":"Amines having the nitrogen atom linked to exactly one hydrocarbyl 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."},{"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":["carbazole (CHEBI:3391)","organosilicon compound (CHEBI:25713)","pyrroloindole (CHEBI:48133)","phthalimides (CHEBI:82851)","hydroxyindoles (CHEBI:84729)","indoles (CHEBI:24828)","phenols (CHEBI:33853)","tertiary alcohol (CHEBI:26878)","organic aromatic compound (CHEBI:33659)","pyrroles (CHEBI:26455)","dicarboximide (CHEBI:35356)","oxolanes (CHEBI:26912)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","carboxylic ester (CHEBI:33308)","organonitrogen heterocyclic compound (CHEBI:38101)","monocarboxylic acid (CHEBI:25384)","oxacycle (CHEBI:38104)","primary amine (CHEBI:32877)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","indolocarbazole (CHEBI:51915)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","carbazoles (CHEBI:48513)","organic heterotetracyclic compound (CHEBI:38163)","isoindoles (CHEBI:24897)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Carbazole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}