General Information of the Compound
| Compound ID |
CP0018092
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-17-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid
Show/Hide
|
||||||||||||||||||
| Synonyms |
3-Hydroxylup-20(29)-en-28-oic acid
3beta-Hydroxy-20(29)-lupaene-28-oic acid
3beta-Hydroxy-lup-20(29)-en-28-oic acid
472-15-1
4G6A18707N
AK-72848
BETULINIC ACID
Betulic acid
CCRIS 6748
CHEBI:3087
CHEMBL269277
EINECS 207-448-8
Lup-20(29)-en-28-oic acid, 3-hydroxy-, (3beta)-
Lupatic Acid
Mairin
NSC 113090
NSC 677578
NSC677578
SMR000445624
UNII-4G6A18707N
als-357
betulinic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C30H48O3
|
||||||||||||||||||
| Molecular Weight |
456.711
|
||||||||||||||||||
| Canonical SMILES |
CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O
Show/Hide
|
||||||||||||||||||
| 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
Show/Hide
|
||||||||||||||||||
| InChIKey |
QGJZLNKBHJESQX-FZFNOLFKSA-N
|
||||||||||||||||||
| CAS |
472-15-1
|
||||||||||||||||||
| Physicochemical Property |
"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). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
| DrugBank ID | |||||||||||||||||||
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: PT00252, Env polyprotein
Protein ID: PT02509, G-protein coupled bile acid receptor 1
Protein ID: PT06109, Geminin
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT02973, Peroxisome proliferator-activated receptor gamma
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000119 | DU145 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 37000 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|
Clinical Information about the Compound