beta-Elemonicacid
Internal ID | 691265eb-4a31-4d49-8e9e-9ca609bcffb8 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (2S)-6-methyl-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid |
SMILES (Canonical) | CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C |
SMILES (Isomeric) | CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C |
InChI | InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24-,28+,29-,30+/m0/s1 |
InChI Key | XLPAINGDLCDYQV-SDTWUMECSA-N |
Popularity | 4 references in papers |
Molecular Formula | C30H46O3 |
Molecular Weight | 454.70 g/mol |
Exact Mass | 454.34469533 g/mol |
Topological Polar Surface Area (TPSA) | 54.40 Ų |
XlogP | 7.20 |
28282-25-9 |
beta-Elemonic acid |
beta-elemonic |
CHEMBL479910 |
Elemadienonic acid |
Elemonic acid |
b-Elemonic acid |
3-oxo Tirucallic Acid |
3-Oxotirucallenoic Acid |
SCHEMBL5605727 |
There are more than 10 synonyms. If you wish to see them all click here. |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
CHEMBL5658 | O14684 | Prostaglandin E synthase |
900 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL2581 | P07339 | Cathepsin D | 96.03% | 98.95% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.32% | 90.17% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.94% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.27% | 91.11% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.90% | 83.82% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.13% | 93.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.19% | 91.19% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.54% | 100.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.80% | 95.56% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.38% | 94.45% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.94% | 94.75% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.44% | 91.71% |
CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.13% | 98.33% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.36% | 90.71% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.29% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.15% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.17% | 97.09% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.02% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Boswellia papyrifera |
Boswellia sacra |
Trattinnickia burserifolia |
PubChem | 15559100 |
LOTUS | LTS0106421 |
wikiData | Q104888316 |