Summary

IMPPAT Phytochemical identifier: IMPHY003654

Phytochemical name: E-Guggulsterone

Synonymous chemical names:
e-guggulsterone, guggulsterone e

External chemical identifiers:
CID:6439929, ChEMBL:CHEMBL402063, ZINC:ZINC000019132424, FDASRS:9B259YE66O, SureChEMBL:SCHEMBL1650063

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Chemical structure information

SMILES:
C/C=C1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C

InChI:
InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4-/t15-,17+,18+,20+,21-/m1/s1

InChIKey:
WDXRGPWQVHZTQJ-AUKWTSKRSA-N

DeepSMILES:
C/C=C/C=O)C[C@@H][C@]/5C)CC[C@H][C@H]6CCC=CC=O)CC[C@]%106C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)CC2C1CCC1C3CCC(=O)C=C3CCC21

Scaffold Graph/Node level:
CC1C(O)CC2C1CCC1C3CCC(O)CC3CCC12

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C(C)C(C)CC23)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: Androstane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 2.507

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Chemical structure download