General Information of the Compound
Compound ID
CP0160807
Compound Name
(8R,9S,10S,13S,14S,17S)-13-methyl-3-phenyl-10-vinyl-2,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
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Structure
Formula
C26H32O
Molecular Weight
360.541
Canonical SMILES
C[C@]12CC[C@H]3[C@@H](CC=C4C=C(CC[C@]34C=C)c3ccccc3)[C@@H]1CC[C@@H]2O
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InChI
InChI=1S/C26H32O/c1-3-26-16-13-19(18-7-5-4-6-8-18)17-20(26)9-10-21-22-11-12-24(27)25(22,2)15-14-23(21)26/h3-9,17,21-24,27H,1,10-16H2,2H3/t21-,22-,23-,24-,25-,26-/m0/s1
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InChIKey
NUZBYJNMAHLREU-FRSCJGFNSA-N
Physicochemical Property
logP
6.1697
Rotatable Bonds
2
Heavy Atom Count
27
Polar Areas
20.23
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
27

"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: 44441860
ChEMBL ID
CHEMBL398840
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 = 1760 nM