General Information of the Compound
Compound ID
CP0484375
Compound Name
(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3-hydroxy-7-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
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Structure
Formula
C25H42O4
Molecular Weight
406.607
Canonical SMILES
CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@H](CC[C@H]3[C@H]12)[C@H](C)CCC(O)=O
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InChI
InChI=1S/C25H42O4/c1-15(5-8-22(27)28)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)29-4/h15-21,23,26H,5-14H2,1-4H3,(H,27,28)/t15-,16+,17-,18-,19+,20+,21-,23+,24+,25-/m1/s1
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InChIKey
FXNFUBOXADYMRJ-IFJDUOSNSA-N
Physicochemical Property
logP
5.132
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
66.76
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
29

"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: 155339369
ChEMBL ID
CHEMBL4790399
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: PT02509, G-protein coupled bile acid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 76.8 nM
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