General Information of the Compound
Compound ID
CP0643948
Compound Name
(E)-guggulsterone
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Structure
Formula
C21H28O2
Molecular Weight
312.453
Canonical SMILES
C/C=C1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
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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
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InChIKey
WDXRGPWQVHZTQJ-AUKWTSKRSA-N
CAS
95975-55-6
Physicochemical Property
logP
4.6436
Rotatable Bonds
0
Heavy Atom Count
23
Polar Areas
34.14
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
23

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 6439929
SID: 12014199
ChEMBL ID
CHEMBL402063
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01286, Bile acid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  2
1
IC50 = 4100 nM
   TI
   LI
   LO
   TS
2
IC50 = 44000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 130 nM
2 EC50 = 220 nM
3 EC50 = 310 nM
4 EC50 = 380 nM
5 EC50 = 400 nM
6 EC50 = 420 nM
7 EC50 > 100000 nM
8 IC50 = 25000 nM
9 IC50 = 100000 nM
10 Ki > 5000 nM