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

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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)C

InChI:
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/s1

InChIKey:
RWBRUCCWZPSBFC-HWSYHKBZSA-N

DeepSMILES:
O=CCC[C@]C=C6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5CO)C))))))C)))))))))C

Functional groups:
CC(=O)C=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CCC3C4CCCC4CCC3C2CC1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCCC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire 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

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Chemical structure download