General Information of the Compound
Compound ID
CP0148023
Compound Name
2alpha,3beta-dihydroxy-12-oleanen-28-oic acid
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Synonyms
(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
2alpha,3beta-dihydroxyurs-12-en-29-oic acid
4373-41-5
CHEBI:66682
CHEMBL201515
Crataegolic acid
Crategolic acid
E233J88OHQ
MASLINIC ACID
Masilinic acid
Maslic acid
Maslinic acid
Maslinicacid
UNII-E233J88OHQ
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Structure
Formula
C30H48O4
Molecular Weight
472.71
Canonical SMILES
CC1(C)CC[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]2C1)C(O)=O
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InChI
InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1
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InChIKey
MDZKJHQSJHYOHJ-LLICELPBSA-N
CAS
4373-41-5
Physicochemical Property
logP
6.2044
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: 73659
SID: 16895167
ChEMBL ID
CHEMBL201515
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: 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 ( MASLINIC ACID )
Drug Name MASLINIC ACID
Target(s)
PTPN1 messenger RNA (PTPN1 mRNA)
 Target Info 
Inhibitor