General Information of the Compound
Compound ID
CP0566609
Compound Name
(5R,8S,9S,10S,14R)-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,5,6,7,9,15-hexahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
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Structure
Formula
C30H46O5
Molecular Weight
486.693
Canonical SMILES
C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C=C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O
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InChI
InChI=1S/C30H46O5/c1-17(15-19(31)25(34)27(4,5)35)24-18-9-10-22-28(6)13-12-23(33)26(2,3)21(28)11-14-29(22,7)30(18,8)16-20(24)32/h9-10,17,19,21-22,25,31,34-35H,11-16H2,1-8H3/t17-,19+,21+,22+,25-,28+,29+,30+/m1/s1
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InChIKey
PGQUPZCFLHXEHV-UKRPUCOJSA-N
Physicochemical Property
logP
4.7787
Rotatable Bonds
5
Heavy Atom Count
35
Polar Areas
94.83
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
35

"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: 10074158
SID: 15059624
ChEMBL ID
CHEMBL4455067
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
CL000063 Hep-G2 Homo sapiens (Human)  1
1
EC50 = 6000 nM
   TI
   LI
   LO
   TS