General Information of the Compound
Compound ID
CP0772201
Compound Name
2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oic acid
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Synonyms
(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid
2-Cyano-3,12-dioxooleana-1,9-dien-28-oic acid
2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oic acid
218600-44-3
7HT68L8941
Bardoxolone
C31H41NO4
CCDO;(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid
CDDO
NSC711193
RTA 401
RTA 402
RTA-401
UNII-7HT68L8941
bardoxolone RTA 401
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Structure
Formula
C31H41NO4
Molecular Weight
491.672
Canonical SMILES
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
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InChI
InChI=1S/C31H41NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14-15,19,21,23H,8-13,16H2,1-7H3,(H,35,36)/t19-,21-,23-,28-,29+,30+,31-/m0/s1
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InChIKey
TXGZJQLMVSIZEI-UQMAOPSPSA-N
CAS
218600-44-3
Physicochemical Property
logP
6.29058
Rotatable Bonds
1
Heavy Atom Count
36
Polar Areas
95.23
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
36

"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: 400010
SID: 14908468
ChEMBL ID
CHEMBL1093059
DrugBank ID
DB12651
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: PT05904, Ghrelin O-acyltransferase
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 100000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01718, Nitric oxide synthase, inducible
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000014 RAW 264.7
 Cell Line Info 
Mus musculus (Mouse)  1
1
IC50 = 23 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( CDDO )
Drug Name CDDO
Target(s)
Nitric-oxide synthase inducible (NOS2)
 Target Info 
Inhibitor