General Information of the Compound
Compound ID
CP0063737
Compound Name
(3alpha,5beta)-3-hydroxyandrostan-17-one
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Synonyms
3.alpha.-Etiocholanolone
3a-Hydroxy-5b-androstan-17-one
3alpha-Etiocholanolone
3alpha-Hydroxy-5beta-androstan-17-one
3alpha-Hydroxyetiocholan-17-one
5-Isoandrosterone
5.beta.-Androsterone
53-42-9
5b-androsterone
5beta-Androstan-3alpha-ol-17-one
5beta-Androsterone
97CGB1M48I
Aetiocholanolone
Androsterone, (5.beta.)-
Androsterone, (5beta)-
CHEBI:28195
CHEMBL85799
ETIOCHOLANOLONE
Etiocholan-3.alpha.-ol-17-one
Etiocholan-3alpha-ol-17-one
NSC 50908
UNII-97CGB1M48I
alpha-Etiocholanolone
etiocholanolone
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Structure
Formula
C19H30O2
Molecular Weight
290.447
Canonical SMILES
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O
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InChI
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1
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InChIKey
QGXBDMJGAMFCBF-BNSUEQOYSA-N
CAS
53-42-9
Physicochemical Property
logP
3.9591
Rotatable Bonds
0
Heavy Atom Count
21
Polar Areas
37.3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
21

"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: 5880
SID: 15096847
ChEMBL ID
CHEMBL85799
DrugBank ID
DB02854
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: PT03321, 17-beta-hydroxysteroid dehydrogenase type 3
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 330 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT02509, G-protein coupled bile acid receptor 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
EC50 = 3760 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( ETIOCHOLANOLONE )
Drug Name ETIOCHOLANOLONE