General Information of the Compound
Compound ID
CP0169900
Compound Name
(3S,4R,8R,9S,10S,13S,14S,17S)-4-allyl-13-methyl-10-vinyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
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Structure
Formula
C23H34O2
Molecular Weight
342.523
Canonical SMILES
C[C@]12CC[C@H]3[C@@H](CC=C4[C@@H](CC=C)[C@@H](O)CC[C@]34C=C)[C@@H]1CC[C@@H]2O
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InChI
InChI=1S/C23H34O2/c1-4-6-16-18-8-7-15-17-9-10-21(25)22(17,3)13-11-19(15)23(18,5-2)14-12-20(16)24/h4-5,8,15-17,19-21,24-25H,1-2,6-7,9-14H2,3H3/t15-,16+,17-,19-,20-,21-,22-,23-/m0/s1
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InChIKey
FFAZSAAUQAPBJT-NJRYMHDPSA-N
Physicochemical Property
logP
4.6393
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
40.46
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
25

"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: 44440239
ChEMBL ID
CHEMBL392000
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: PT00886, Estrogen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 1000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 > 10000 nM
Protein ID: PT00889, Estrogen receptor beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 1000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3020 nM