Summary

IMPPAT Phytochemical identifier: IMPHY002937

Phytochemical name: 16alpha-Hydroxyprogesterone

Synonymous chemical names:
16-alpha-hydroxy-pregn-4-en-3-one

External chemical identifiers:
CID:243761, ChEMBL:CHEMBL1908005, ChEBI:15826, ZINC:ZINC000004096193, FDASRS:Y7JT9A46EO, SureChEMBL:SCHEMBL638332

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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]1C[C@H]([C@@H]2C(=O)C)O)C)C

InChI:
InChI=1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21+/m1/s1

InChIKey:
LOVNYFVWYTXDRE-RMWFXKKMSA-N

DeepSMILES:
O=CCC[C@]C=C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5C=O)C)))O))))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: 2.241

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Chemical structure download