General Information of the Compound
Compound ID
CP0437486
Compound Name
(3beta,18beta,20beta)-[3-(1,2,4-Oxadiazole-5(2H)-one)]-11-oxoolean-12-en-29-oic acid
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Structure
Formula
C32H46N2O6
Molecular Weight
554.728
Canonical SMILES
C[C@]12CC[C@@](C)(C[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)CC[C@H](Oc5nc(=O)o[nH]5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(O)=O
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InChI
InChI=1S/C32H46N2O6/c1-27(2)21-8-11-32(7)23(30(21,5)10-9-22(27)39-25-33-26(38)40-34-25)20(35)16-18-19-17-29(4,24(36)37)13-12-28(19,3)14-15-31(18,32)6/h16,19,21-23H,8-15,17H2,1-7H3,(H,36,37)(H,33,34,38)/t19-,21-,22-,23+,28+,29-,30-,31+,32+/m0/s1
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InChIKey
KVESHABINXPVER-UOEOWSRYSA-N
Physicochemical Property
logP
6.1756
Rotatable Bonds
3
Heavy Atom Count
40
Polar Areas
122.49
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
40

"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: 136141565
SID: 134427009
ChEMBL ID
CHEMBL1689172
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 = 140 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 = 11 nM
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   LI
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   TS