General Information of the Compound
Compound ID
CP0563495
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]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide
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Structure
Formula
C31H55NO8
Molecular Weight
569.78
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)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
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InChI
InChI=1S/C31H55NO8/c1-17(5-8-26(37)32-15-23(35)28(38)29(39)24(36)16-33)20-6-7-21-27-22(10-12-31(20,21)3)30(2)11-9-19(34)13-18(30)14-25(27)40-4/h17-25,27-29,33-36,38-39H,5-16H2,1-4H3,(H,32,37)/t17-,18+,19-,20-,21+,22+,23+,24-,25-,27+,28-,29-,30+,31-/m1/s1
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InChIKey
CTTUATCGJIGJJB-VRCWYQAQSA-N
Physicochemical Property
logP
1.5995
Rotatable Bonds
11
Heavy Atom Count
40
Polar Areas
159.71
Hydrogen Bond Donor Count
7
Hydrogen Bond Acceptor Count
8
Complexity
40

"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: 155339374
ChEMBL ID
CHEMBL4778769
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 = 33.3 nM
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