Summary

IMPPAT Phytochemical identifier: IMPHY000267

Phytochemical name: Diosgenin acetate

Synonymous chemical names:
diosgenin acetate

External chemical identifiers:
CID:101952, ChEMBL:CHEMBL1915881, ZINC:ZINC000070673156, FDASRS:PEK7912LLC, SureChEMBL:SCHEMBL6824138

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Chemical structure information

SMILES:
C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)OC(=O)C)C

InChI:
InChI=1S/C29H44O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26H,7-16H2,1-5H3/t17-,18+,21+,22-,23+,24+,25+,26+,27+,28+,29-/m1/s1

InChIKey:
CZCROZIJKBXZDP-IKEOEMBBSA-N

DeepSMILES:
C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)CC[C@@H]C6)OC=O)C))))))))))))C

Functional groups:
CC(=O)OC, CC=C(C)C, CO[C@@](C)(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1

Scaffold Graph/Node level:
C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1

Scaffold Graph level:
C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Spirostane steroids

NP-Likeness score: 3.118

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Chemical structure download