Summary

IMPPAT Phytochemical identifier: IMPHY004048

Phytochemical name: (20R)-20-Hydroxypregn-4-en-3-one

Synonymous chemical names:
20 beta hydroxy -4-pregnen-3-one

External chemical identifiers:
CID:92747, ChEMBL:CHEMBL2112756, ChEBI:36729, ZINC:ZINC000013542964, SureChEMBL:SCHEMBL7219687

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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]2[C@H](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-/m1/s1

InChIKey:
RWBRUCCWZPSBFC-SJOKZOANSA-N

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