BETULINIC ACID

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Synonyms
Status
Molecule Category Free-form
UNII 4G6A18707N

Structure

InChI Key QGJZLNKBHJESQX-FZFNOLFKSA-N
Smiles C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](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(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/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 2.0
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 Hydrolase
- - - - -5.33-2.88
Enzyme
- - - - -5.33-2.88
Ion channel Other ion channel Pore-forming toxins (proteins and peptides)
- - - - 31.4
Secreted protein
- - 593 - -
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 - - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 25.94-38.62
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 25.94-38.62
Electrophorus electricus
- - - -
Equus caballus
- - - - 2.88
Escherichia coli
- - - - 15-54.4
Hepatitis C virus
- - - - 75
Homo sapiens
0 26-330 593 - 31.4
Human herpesvirus 1 strain KOS
- 700 - - -
Human immunodeficiency virus 1
899.5 - - - -
Listeria monocytogenes
- - - - 12.7-80.4
Pseudomonas aeruginosa
- - - - 31.9-80
Rattus norvegicus
- - - - 63-96
SARS coronavirus
- - - - 25-50
Sindbis virus
- 457.09-500 - - -
Staphylococcus aureus
- - - - 0-75.2

Related Entries

Cross References

Resources Reference
ChEBI 3087
ChEMBL CHEMBL269277
DrugBank DB12480
FDA SRS 4G6A18707N
Human Metabolome Database HMDB0030094
Guide to Pharmacology 3945
KEGG C08619
PubChem 64971
SureChEMBL SCHEMBL61767
ZINC ZINC000004097714
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