Summary

IMPPAT Phytochemical identifier: IMPHY013743

Phytochemical name: Hydroxyprogesterone

Synonymous chemical names:
17α-hydroxyprogesterone (δ^4 -3-ketosteroids)

External chemical identifiers:
CID:6238, ChEMBL:CHEMBL1062, ChEBI:17252, ZINC:ZINC000005434436, FDASRS:21807M87J2, SureChEMBL:SCHEMBL8068, MolPort-002-507-146

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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@]2(O)C(=O)C)C)C

InChI:
InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

InChIKey:
DBPWSSGDRRHUNT-CEGNMAFCSA-N

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

Functional groups:
CC(=O)C=C(C)C, CC(C)=O, 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: 1.994

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Chemical structure download