General Information of the Compound
Compound ID
CP0392282
Compound Name
[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-acetyl-12-acetyloxy-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
C28H44O5
Molecular Weight
460.655
Canonical SMILES
CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@@H]([C@@H]12)C(C)=O
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InChI
InChI=1S/C28H44O5/c1-16(29)19-9-13-28(8)24(19)20(32-17(2)30)15-22-26(6)12-11-23(33-18(3)31)25(4,5)21(26)10-14-27(22,28)7/h19-24H,9-15H2,1-8H3/t19-,20-,21+,22-,23+,24+,26+,27-,28-/m1/s1
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InChIKey
CRIMXKIIQNQAOR-LFSRMIAXSA-N
Physicochemical Property
logP
5.7338
Rotatable Bonds
3
Heavy Atom Count
33
Polar Areas
69.67
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 137644192
ChEMBL ID
CHEMBL4088895
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 = 244 nM
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