{"id":20447,"npaid":"NPA020447","original_name":"Hibarimicin I","mol_formula":"C77H100O35","mol_weight":"1585.6120","exact_mass":"1584.6045","inchikey":"DWVTVJUNKUSADX-LODFJEPCSA-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)OC1CC(C(C(O1)C)(C(=O)C)O)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)O","cluster_id":6,"node_id":6,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C77H100O35/c1-12-18-73(95)71(110-39-16-14-34(79)25(3)102-39)61(91)64(108-41-22-35(80)53(83)27(5)104-41)33-21-31-20-32-45(55(85)44(31)69(93)76(33,73)97)56(86)49(67(101-11)63(32)99-9)48-57(87)46-47(60(90)66(48)100-10)58(88)50-51(59(46)89)70(94)77(98)52-65(50)112-74(77,19-13-2)72(62(92)68(52)109-42-23-36(81)54(84)28(6)105-42)111-40-17-15-37(26(4)103-40)107-43-24-38(82)75(96,29(7)78)30(8)106-43/h20,25-28,30,33-43,52-54,61-62,64-65,68,71-72,79-86,88-89,91-92,95-98H,12-19,21-24H2,1-11H3/t25-,26-,27+,28+,30?,33?,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":"1585.6118","m_plus_na":"1607.5937","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)OC1CC(C(C(O1)C)(C(=O)C)O)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)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004166"}],"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":"[H]C12OC3(CCC)C([H])(O[C@@]4([H])CCC([H])(OC5([H])CC([H])(O)C(O)(C(C)=O)C([H])(C)O5)[C@@]([H])(C)O4)C([H])(O)C([H])(O[C@@]4([H])C[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(C)O4)C1([H])C3(O)C(=O)C1=C2C(O)=C2C(=O)C(OC)=C(C(=O)C2=C1O)C1=C(O)C2=C(C=C3CC4([H])C([H])(O[C@@]5([H])C[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(C)O5)C([H])(O)C([H])(O[C@@]5([H])CCC([H])(O)[C@@]([H])(C)O5)C(O)(CCC)C4(O)C(=O)C3=C2O)C(OC)=C1OC","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=DWVTVJUNKUSADX-LODFJEPCSA-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","Disaccharides","Ethers","Glycosyl compounds","Hydrocarbon derivatives","Ketones","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","O-glycosyl compound","1-naphthol","Glycosyl compound","Disaccharide","Tetralin","Naphthalene","Aryl alkyl ketone","Aryl ketone","Quinone","Anisole","1-hydroxy-4-unsubstituted benzenoid","Oxepane","Alkyl aryl ether","Oxane","Cyclitol or derivatives","Vinylogous ester","Vinylogous acid","Tetrahydrofuran","Tertiary alcohol","Cyclic alcohol","Alpha-hydroxy ketone","Secondary alcohol","Ketone","Oxacycle","Organoheterocyclic compound","Polyol","Ether","Dialkyl ether","Acetal","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","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/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/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/C0001542","name":"Disaccharides","chemont_id":"CHEMONTID:0001542","description":"Compounds containing two carbohydrate moieties linked to each to each other through a glycosidic bond, no set of three or more glycosidically linked carbohydrate units."},{"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/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/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/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/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/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/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/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/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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl 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/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/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/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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["glycoside (CHEBI:24400)","naphthols (CHEBI:25392)","disaccharide (CHEBI:36233)","tetralins (CHEBI:36786)","quinone (CHEBI:36141)","aromatic ketone (CHEBI:76224)","methoxybenzene (CHEBI:51683)","oxacycle (CHEBI:38104)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","oxanes (CHEBI:46942)","organooxygen compound (CHEBI:36963)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","enol (CHEBI:33823)","oxolanes (CHEBI:26912)","tertiary alcohol (CHEBI:26878)","ketone (CHEBI:17087)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","ether (CHEBI:25698)","acetal (CHEBI:59769)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","anthraquinone (CHEBI:22580)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","benzenoid aromatic compound (CHEBI:33836)","naphthalenes (CHEBI:25477)","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"]}}