General Information of the Compound
Compound ID
CP0509712
Compound Name
(8R,9S,13S,14S,17R)-13-methyl-17-(2-phenylethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
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Structure
Formula
C26H32O2
Molecular Weight
376.54
Canonical SMILES
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)CCc1ccccc1
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InChI
InChI=1S/C26H32O2/c1-25-14-12-22-21-10-8-20(27)17-19(21)7-9-23(22)24(25)13-16-26(25,28)15-11-18-5-3-2-4-6-18/h2-6,8,10,17,22-24,27-28H,7,9,11-16H2,1H3/t22-,23-,24+,25+,26+/m1/s1
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InChIKey
BFXUQCHJYUVQMM-JMTTVTNBSA-N
Physicochemical Property
logP
5.6122
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
40.46
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
28

"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: 10643278
SID: 15674793
ChEMBL ID
CHEMBL1627612
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: PT01689, Steryl-sulfatase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000208 JEG-3 Homo sapiens (Human)  1
1
IC50 = 620 nM
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