General Information of the Compound
Compound ID
CP0138094
Compound Name
(1S,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
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Synonyms
(1S,2R,4aS,6aR,6aS,6bR,10R,11R,12aR,14bR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
(2a,3b)-2,3-dihydroxy-urs-12-en-28-oic acid
A)-2,3-dihydroxyurs-12-en-28-oic acid
A,5xi,18
AC1L4WCO
AC1Q5QHO
Corosolic acid
KB-333790
LS-193275
SCHEMBL1157257
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Structure
Formula
C30H48O4
Molecular Weight
472.71
Canonical SMILES
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O
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InChI
InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
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InChIKey
HFGSQOYIOKBQOW-ZSDYHTTISA-N
Physicochemical Property
logP
6.0603
Rotatable Bonds
1
Heavy Atom Count
34
Polar Areas
77.76
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
34

"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: 6918774
SID: 16394488
ChEMBL ID
CHEMBL391533
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
 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 = 810 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT00901, Prostaglandin G/H synthase 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 40000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Corosolic acid )
Drug Name Corosolic acid
Target(s)
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1)
 Target Info 
Inhibitor