{"id":12008,"npaid":"NPA012008","original_name":"Xiamycin","mol_formula":"C23H25NO3","mol_weight":"363.4570","exact_mass":"363.1834","inchikey":"XUTJPVCJXVRRLB-SKWRMQMOSA-N","smiles":"C[C@]12CC[C@@H]([C@@]([C@@H]1CCC3=C2C=C4C5=CC=CC=C5NC4=C3)(C)C(=O)O)O","cluster_id":616,"node_id":549,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H25NO3/c1-22-10-9-20(25)23(2,21(26)27)19(22)8-7-13-11-18-15(12-16(13)22)14-5-3-4-6-17(14)24-18/h3-6,11-12,19-20,24-25H,7-10H2,1-2H3,(H,26,27)/t19-,20+,22-,23+/m1/s1","m_plus_h":"364.1907","m_plus_na":"386.1726","origin_reference":{"doi":"10.1016/j.bmcl.2010.09.010","pmid":20880706,"authors":"Ding, Ling; Münch, Jan; Goerls, Helmar; Maier, Armin; Fiebig, Heinz-Herbert; Lin, Wen-Han; Hertweck, Christian","title":"Xiamycin, a pentacyclic indolosesquiterpene with selective anti-HIV activity from a bacterial mangrove endophyte","journal":"Bioorganic and Medicinal Chemistry Letters","year":2010,"volume":"20","issue":"22","pages":"6685-6687"},"origin_organism":{"id":4393,"type":"Bacterium","genus":"Streptomyces","species":"sp. 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By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred."},"smiles":"C[C@]12CC[C@H](O)[C@](C)([C@@H]1CCC1=C2C=C2C(NC3=CC=CC=C23)=C1)C(O)=O","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=XUTJPVCJXVRRLB-SKWRMQMOSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001295","name":"Hydroxysteroids","chemont_id":"CHEMONTID:0001295","description":"Compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group."},"ancestors":["Alcohols and polyols","Azacyclic compounds","Benzenoids","Beta hydroxy acids and derivatives","Carbazoles","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Diterpenoids","Heteroaromatic compounds","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxysteroids","Indoles","Indoles and derivatives","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenanthrenes and derivatives","Prenol lipids","Pyrroles","Secondary alcohols","Steroids and steroid derivatives","Tetralins"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as hydroxysteroids. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["diterpenoid (CHEBI:23849)","phenanthrenes (CHEBI:25961)","carbazoles (CHEBI:48513)","tetralins (CHEBI:36786)","indoles (CHEBI:24828)","3-hydroxy carboxylic acid (CHEBI:61355)","pyrroles (CHEBI:26455)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","organonitrogen heterocyclic compound (CHEBI:38101)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","carbonyl compound (CHEBI:36586)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","hydroxy steroid (CHEBI:35350)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","organooxygen compound (CHEBI:36963)","hydroxy carboxylic acid (CHEBI:24669)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","steroid (CHEBI:35341)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C20 isoprenoids (diterpenes) (PR0104)","Sterol Lipids (ST)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Carbazole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}