基本情報
- CAS
882976-96-7- 標準SMILES
CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@@]2(C)[C@H]4C[C@H](O)[C@@H]2c2ccc4ccncc4c2)C=C3[C@@H](O)[C@@H]1O- InChIKey
UOILBRZCKBLNDS-KMWHWPCOSA-N- 分子式
- C30H36N2O4
- 平均分子量
- 488.6 g/mol
- 単同位体質量
- 488.26750763
概要
Cortistatin B is a member of the class of cortistatins that is cortistatin A in which the hydrogen at the 16beta position has been replaced by a hydroxy group. It is a diol, a secondary alcohol and a member of cortistatins. It is functionally related to a cortistatin A.
名称と識別子
- 優先名称
- Cortistatin B
- IUPAC
- (1S,2R,4S,5S,6R,12R,13R,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,12,13-triol
名称と別名
cortistatin BCortistatine B(+)-cortistatin BUNII-R88X33F45Y882976-96-7R88X33F45Y10a,12a-Epoxybenzo(4,5)cyclohept(1,2-E)indene-2,7,8-triol, 9-(dimethylamino)-1,2,3,3a,4,7,8,9,10,11,12,12b-dodecahydro-3-(7-isoquinolinyl)-3a-methyl-, (2S,3S,3aR,7R,8R,9S,10aR,12aS,12bR)-CHEBI:67173(1R,2R,3S,5R)-3-(dimethylamino)-17beta-(isoquinolin-7-yl)-5,8alpha-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-diene-1,2,16beta-triol(1R,2R,3S,5R,8alpha,16beta,17beta)-3-(dimethylamino)-17-(isoquinolin-7-yl)-5,8-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-diene-1,2,16-triol(1S,2R,4S,5S,6R,12R,13R,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,12,13-triol(1S,2R,4S,5S,6R,12R,13R,14S,16R)-14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo(14.2.1.01,9.02,6.011,16)nonadeca-8,10-diene-4,12,13-triol
名称をさらに表示
RefChem:128100(1R,2R,3S,5R,8a,16b,17b)-3-(Dimethylamino)-17-(isoquinolin-7-yl)-5,8-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-diene-1,2,16-triolCHEMBL5277022SCHEMBL12432255DTXSID301336411Q27135666
物性
構造計算による物性
- XLogP
- 1.6
- 極性表面積
- 86.1 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 6
- 回転可能結合数
- 2
- 重原子数
- 36
- 形式電荷
- 0
- 複雑度
- 980
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