General Information of the Compound
Compound ID
CP0392285
Compound Name
[(3S,5R,8R,9R,10R,12R,13S,14R,17S)-12,17-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
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Structure
Formula
C24H40O4
Molecular Weight
392.58
Canonical SMILES
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@H](O)CC[C@@]32C)C1(C)C
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InChI
InChI=1S/C24H40O4/c1-14(25)28-19-9-10-22(4)17(21(19,2)3)8-12-23(5)18(22)13-16(27)20-15(26)7-11-24(20,23)6/h15-20,26-27H,7-13H2,1-6H3/t15-,16+,17-,18+,19-,20-,22-,23+,24+/m0/s1
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InChIKey
XATLHNQIRONEBQ-AIPFBEDTSA-N
Physicochemical Property
logP
4.3187
Rotatable Bonds
1
Heavy Atom Count
28
Polar Areas
66.76
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 137656587
ChEMBL ID
CHEMBL4102864
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: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 994 nM
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Protein ID: PT01108, 11-beta-hydroxysteroid dehydrogenase type 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS