Summary

IMPPAT Phytochemical identifier: IMPHY016827

Phytochemical name: Dehydroepiandrosterone

Synonymous chemical names:
prasterone

External chemical identifiers:
CID:5881, ChEMBL:CHEMBL90593, ChEBI:28689, ZINC:ZINC000003807917, FDASRS:459AG36T1B, SureChEMBL:SCHEMBL24156

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C

InChI:
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1

InChIKey:
FMGSKLZLMKYGDP-USOAJAOKSA-N

DeepSMILES:
O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CCC5=O)))))C))))))))C6))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C1CCC1C3CCCCC3=CCC21

Scaffold Graph/Node level:
OC1CCC2C1CCC1C3CCCCC3CCC21

Scaffold Graph level:
CC1CCC2C1CCC1C3CCCCC3CCC21

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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: Androstane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Androstane steroids

NP-Likeness score: 2.474

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Chemical structure download