Summary

IMPPAT Phytochemical identifier: IMPHY013931

Phytochemical name: Pregnanediol

Synonymous chemical names:
diol

External chemical identifiers:
CID:219833, ChEMBL:CHEMBL269897, ChEBI:8387, ZINC:ZINC000004403043, FDASRS:JR3JD1Y22C, SureChEMBL:SCHEMBL354633, MolPort-006-069-322

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Chemical structure information

SMILES:
O[C@@H]1CC[C@]2([C@@H](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/C21H36O2/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/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16-,17+,18-,19-,20-,21+/m0/s1

InChIKey:
YWYQTGBBEZQBGO-BERLURQNSA-N

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

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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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: 2.446

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Chemical structure download