Summary

IMPPAT Phytochemical identifier: IMPHY001171

Phytochemical name: 6-Dehydroprogesterone

Synonymous chemical names:
12 beta-hydroxypregna-4,6-dien-3,20-dione (v)

External chemical identifiers:
CID:101994, ChEMBL:CHEMBL4101936, ZINC:ZINC000005167143, FDASRS:EF38VA583P, SureChEMBL:SCHEMBL606817, MolPort-005-940-383

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Chemical structure information

SMILES:
O=C1CC[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C

InChI:
InChI=1S/C21H28O2/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/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1

InChIKey:
JGMOKGBVKVMRFX-LEKSSAKUSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C=CC3C4CCCC4CCC3C2CC1

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: 2.569

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Chemical structure download