(4-Acetyloxy-3,5,6,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl)methyl 2-methylbutanoate
| Internal ID | d95a2cd0-715e-4e94-8a39-627143debb31 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4-acetyloxy-3,5,6,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl)methyl 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OCC12C(CC(C(C1OC(=O)C)O)(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C)O)C |
| SMILES (Isomeric) | CCC(C)C(=O)OCC12C(CC(C(C1OC(=O)C)O)(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C)O)C |
| InChI | InChI=1S/C37H60O8/c1-11-20(2)31(43)44-19-37-23(18-32(4,5)29(42)30(37)45-21(3)38)22-12-13-25-34(8)16-15-26(39)33(6,7)24(34)14-17-35(25,9)36(22,10)27(40)28(37)41/h12,20,23-30,39-42H,11,13-19H2,1-10H3 |
| InChI Key | JPXCXKPLNCDTCM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H60O8 |
| Molecular Weight | 632.90 g/mol |
| Exact Mass | 632.42881887 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.51% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.26% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.50% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.54% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.78% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.69% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.10% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.03% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.06% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.50% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.10% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.49% | 97.21% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.26% | 95.93% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.49% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.19% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.95% | 96.61% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.35% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.90% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 82.29% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.51% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.21% | 100.00% |
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.
| Barringtonia racemosa |
| PubChem | 56681503 |
| LOTUS | LTS0077792 |
| wikiData | Q105133373 |