URSOLIC ACID

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Synonyms
Status
Molecule Category Free-form
UNII P3M2575F3F
EPA CompTox DTXSID70883221

Structure

InChI Key WCGUUGGRBIKTOS-GPOJBZKASA-N
Smiles C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChI
InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H48O3
Molecular Weight 456.71
AlogP 7.09
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 57.53
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 19 Cytochrome P450 family 19A Cytochrome P450 19A1
- - - - 12
Enzyme Hydrolase
- - - - 5.32-97.6
Enzyme Oxidoreductase
- - - - 6.8-25
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - - 45-96.7
Enzyme Phosphatase
- - - - 45-96.7
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
- - - - 85
Enzyme
- 100 - - 45-96.7
Ion channel Other ion channel Pore-forming toxins (proteins and peptides)
- - - - 31.9
Other cytosolic protein
- - - - 17.9
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group F Nuclear hormone receptor subfamily 1 group F member 3
- 130-680 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group H Nuclear hormone receptor subfamily 1 group H member 4
0 - - - -
Transcription factor
0 130-680 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 70.92-120.11
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 70.92-120.11
Daboia russellii russellii
- 2.5 - - -
Electrophorus electricus
- - - - 16.76
Equus caballus
- - - - 5.32
Hepatitis C virus
- - - - 30
Homo sapiens
0 31-680 - - 9.06-99.65
Human immunodeficiency virus 1
10 - - - 22-85
Mus musculus
- - - - 36.2-61.44
Pseudomonas aeruginosa PAO1
- - - - 35
Rattus norvegicus
- - - - 6.8-90
Severe acute respiratory syndrome coronavirus 2
- - - - 78.35
Spodoptera frugiperda
- - - - 0-0
Trypanosoma cruzi
- - - - 25

Related Entries

Cross References

Resources Reference
CAS NUMBER 77-52-1
ChEBI 9908
ChEMBL CHEMBL169
DrugBank DB15588
FDA SRS P3M2575F3F
Human Metabolome Database HMDB0002395
KEGG C08988
PDB 6Q5
PubChem 64945
SureChEMBL SCHEMBL70205
ZINC ZINC000003978827
CONTENTS