Summary
IMPPAT Phytochemical identifier: IMPHY003974
Phytochemical name: 20-Hydroxypregn-4-en-3-one
Synonymous chemical names:20 alpha hydroxy-4-pregnen-3-one, 20(r)-hydroxy-pregn-4-en-3-one, 20-alpha-hydroxy-pregn-4-en-3-one
External chemical identifiers:CID:161109, ChEBI:36728, SureChEMBL:SCHEMBL891075
Chemical structure information
SMILES:
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(O)C)C)CInChI:
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13?,16-,17+,18-,19-,20-,21+/m0/s1InChIKey:
RWBRUCCWZPSBFC-HWSYHKBZSA-NDeepSMILES:
O=CCC[C@]C=C6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5CO)C))))))C)))))))))CFunctional groups:
CC(=O)C=C(C)C, CO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1C=C2CCC3C4CCCC4CCC3C2CC1Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4CCC23)C1Scaffold Graph level:
CC1CCC2C(CCC3C4CCCC4CCC23)C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Pregnane steroids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Pregnane steroids
NP-Likeness score: 2.495
Chemical structure download