{"id":6,"npaid":"NPA000006","original_name":"Hibarimicin E","mol_formula":"C77H100O34","mol_weight":"1569.6130","exact_mass":"1568.6096","inchikey":"QETQXVGQENIMIR-XYHXNMECSA-N","smiles":"CCCC1(C(C(C(C2C1(C(=O)C3=C(C2)C=C4C(=C3O)C(=C(C(=C4OC)OC)C5=C(C(=O)C6=C(C5=O)C(=C7C(=C6O)C8C9C(C(C(C(C9(C7=O)O)(O8)CCC)O[C@H]1CCC([C@H](O1)C)O)O)O[C@H]1C[C@H]([C@H]([C@@H](O1)C)O)O)O)OC)O)O)O[C@H]1C[C@H]([C@H]([C@@H](O1)C)O)O)O)O[C@H]1CCC([C@H](O1)C)O[C@H]1CC[C@]([C@@H](O1)C)(C(=O)C)O)O","cluster_id":6,"node_id":6,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C77H100O34/c1-12-19-74(95)71(109-40-17-15-38(27(4)102-40)106-41-18-21-73(94,30(7)78)31(8)105-41)61(90)64(107-42-24-36(80)53(82)28(5)103-42)34-23-32-22-33-45(55(84)44(32)69(92)76(34,74)96)56(85)49(67(100-11)63(33)98-9)48-57(86)46-47(60(89)66(48)99-10)58(87)50-51(59(46)88)70(93)77(97)52-65(50)111-75(77,20-13-2)72(110-39-16-14-35(79)26(3)101-39)62(91)68(52)108-43-25-37(81)54(83)29(6)104-43/h22,26-29,31,34-43,52-54,61-62,64-65,68,71-72,79-85,87-88,90-91,94-97H,12-21,23-25H2,1-11H3/t26-,27-,28+,29+,31+,34?,35?,36-,37-,38?,39+,40+,41+,42+,43+,52?,53+,54+,61?,62?,64?,65?,68?,71?,72?,73-,74?,75?,76?,77?/m1/s1","m_plus_h":"1569.6169","m_plus_na":"1591.5988","origin_reference":{"doi":"10.7164/antibiotics.55.270","pmid":12014442,"authors":"CHO, SUNG IG; FUKAZAWA, HIDESUKE; HONMA, YOSHIO; KAJIURA, TAKAYUKI; HORI, HIROSHI; IGARASHI, YASUHIRO; FURUMAI, TAMOTSU; OKI, TOSHIKAZU; UEHARA, YOSHIMASA","title":"Effects of Hibarimicins and Hibarimicin-Related Compounds Produced by Microbispora on v-Src Kinase Activity and Growth and Differentiation of Human Myeloid Leukemia HL-60 Cells","journal":"Journal of Antibiotics","year":2002,"volume":"55","issue":"3","pages":"270-278"},"origin_organism":{"id":6,"type":"Bacterium","genus":"Microbispora","species":"rosea subsp. hibaria","taxon":{"id":208,"name":"Microbispora","rank":"genus","taxon_db":"lpsn","external_id":"516081","ncbi_id":2005,"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":205,"name":"Streptosporangiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85012},{"id":206,"name":"Streptosporangiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2004}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.55.270","structure_smiles":"CCCC1(C(C(C(C2C1(C(=O)C3=C(C2)C=C4C(=C3O)C(=C(C(=C4OC)OC)C5=C(C(=O)C6=C(C5=O)C(=C7C(=C6O)C8C9C(C(C(C(C9(C7=O)O)(O8)CCC)O[C@H]1CCC([C@H](O1)C)O)O)O[C@H]1C[C@H]([C@H]([C@@H](O1)C)O)O)O)OC)O)O)O[C@H]1C[C@H]([C@H]([C@@H](O1)C)O)O)O)O[C@H]1CCC([C@H](O1)C)O[C@H]1CC[C@]([C@@H](O1)C)(C(=O)C)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004164"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000018","name":"Anthracenes","chemont_id":"CHEMONTID:0000018","description":"Organic compounds containing a system of three linearly fused benzene rings."},"smiles":"CCCC12OC3C(C(O[C@H]4C[C@@H](O)[C@@H](O)[C@H](C)O4)C(O)C1O[C@H]1CCC(O)[C@@H](C)O1)C2(O)C(=O)c1c(O)c2C(=O)C(=C(OC)C(=O)c2c(O)c31)c1c(O)c2c(O)c3C(=O)C4(O)C(Cc3cc2c(OC)c1OC)C(O[C@H]1C[C@@H](O)[C@@H](O)[C@H](C)O1)C(O)C(O[C@H]1CCC(O[C@H]2CC[C@](O)([C@H](C)O2)C(C)=O)[C@@H](C)O1)C4(O)CCC","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=QETQXVGQENIMIR-XYHXNMECSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000151","name":"Anthraquinones","chemont_id":"CHEMONTID:0000151","description":"Organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone."},"ancestors":["1-hydroxy-4-unsubstituted benzenoids","Acetals","Alcohols and polyols","Alkyl aryl ethers","Alpha-hydroxy ketones","Anisoles","Anthracenes","Anthraquinones","Aryl alkyl ketones","Aryl ketones","Benzenoids","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Cyclitols and derivatives","Dialkyl ethers","Ethers","Glycosyl compounds","Hydrocarbon derivatives","Ketones","Monosaccharides","Naphthalenes","Naphthols and derivatives","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Oxepanes","Phenol ethers","Phenols","Polyols","Quinones","Secondary alcohols","Tertiary alcohols","Tetrahydrofurans","Tetralins","Vinylogous acids","Vinylogous esters"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.","substituents":["1,4-anthraquinone","Anthraquinone","Glycosyl compound","O-glycosyl compound","1-naphthol","Tetralin","Naphthalene","Quinone","Aryl ketone","Aryl alkyl ketone","Anisole","Alkyl aryl ether","1-hydroxy-4-unsubstituted benzenoid","Oxepane","Cyclitol or derivatives","Monosaccharide","Oxane","Cyclic alcohol","Tertiary alcohol","Tetrahydrofuran","Vinylogous acid","Vinylogous ester","Alpha-hydroxy ketone","Secondary alcohol","Ketone","Ether","Dialkyl ether","Acetal","Organoheterocyclic compound","Polyol","Oxacycle","Organic oxygen compound","Carbonyl group","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000151","name":"Anthraquinones","chemont_id":"CHEMONTID:0000151","description":"Organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002441","name":"Naphthols and derivatives","chemont_id":"CHEMONTID:0002441","description":"Naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002207","name":"O-glycosyl compounds","chemont_id":"CHEMONTID:0002207","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000048","name":"Tetralins","chemont_id":"CHEMONTID:0000048","description":"Polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002495","name":"Quinones","chemont_id":"CHEMONTID:0002495","description":"Compounds having a fully conjugated cyclic dione structure, such as that of benzoquinones, derived from aromatic compounds by conversion of an even number of number of -CH= groups into -C(=O)- groups with any necessary rearrangement of double bonds (polycyclic and heterocyclic analogues are included)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001729","name":"Oxepanes","chemont_id":"CHEMONTID:0001729","description":"Compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms."},{"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/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002509","name":"Cyclitols and derivatives","chemont_id":"CHEMONTID:0002509","description":"Compounds containing a cycloalkane moiety with one hydroxyl group on each of three or more ring atoms. These of also include derivatives where the hydrogen atom of one or more of the hydroxyl groups is replaced with another atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002912","name":"Alpha-hydroxy ketones","chemont_id":"CHEMONTID:0002912","description":"Organic compounds containing a carboxylic acid, and an amine group attached to the alpha carbon atom, relative to the C=O group."},{"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/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003891","name":"Vinylogous esters","chemont_id":"CHEMONTID:0003891","description":"Organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"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/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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["naphthols (CHEBI:25392)","glycoside (CHEBI:24400)","tetralins (CHEBI:36786)","aromatic ketone (CHEBI:76224)","methoxybenzene (CHEBI:51683)","quinone (CHEBI:36141)","oxacycle (CHEBI:38104)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","oxanes (CHEBI:46942)","organooxygen compound (CHEBI:36963)","monosaccharide (CHEBI:35381)","ketone (CHEBI:17087)","tertiary alcohol (CHEBI:26878)","oxolanes (CHEBI:26912)","enone (CHEBI:51689)","enol (CHEBI:33823)","enol ether (CHEBI:47985)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","acetal (CHEBI:59769)","ether (CHEBI:25698)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","anthraquinone (CHEBI:22580)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","naphthalenes (CHEBI:25477)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","carbonyl compound (CHEBI:36586)","cyclic ketone (CHEBI:3992)","organic heterocyclic compound (CHEBI:24532)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","anthracenes (CHEBI:46955)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":["Tetracyclines"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}