Summary

IMPPAT Phytochemical identifier: IMPHY003197

Phytochemical name: Diosgenone,4-dimethyl-

Synonymous chemical names:
diosgenone

External chemical identifiers:
CID:249449

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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)C=C(C(=O)C3(C)C)O)C

InChI:
InChI=1S/C29H42O4/c1-16-9-12-29(32-15-16)17(2)24-22(33-29)13-20-18-7-8-23-26(3,4)25(31)21(30)14-28(23,6)19(18)10-11-27(20,24)5/h8,14,16-20,22,24,30H,7,9-13,15H2,1-6H3/t16-,17+,18-,19+,20+,22+,24+,27+,28-,29-/m1/s1

InChIKey:
PFLOGQMDCGJKCW-UTYQCHIISA-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)C=CC=O)C6C)C)))O)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(=CCC3C2CCC2C4CC5(CCCCO5)OC4CC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CC5(CCCCO5)OC4CC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CC5(CCCCC5)CC4CC23)C1

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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: 3.141

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Chemical structure download