21,22-O-Diangeloyl-3beta,16alpha,28-trihydroxyolean-12-ene
| Internal ID | 8fe219d3-402a-4c2c-b5cf-101696a7d25c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H62O7/c1-12-23(3)33(44)46-31-32(47-34(45)24(4)13-2)40(22-41)26(20-35(31,5)6)25-14-15-28-37(9)18-17-29(42)36(7,8)27(37)16-19-38(28,10)39(25,11)21-30(40)43/h12-14,26-32,41-43H,15-22H2,1-11H3/b23-12-,24-13-/t26-,27-,28+,29-,30+,31-,32-,37-,38+,39+,40-/m0/s1 |
| InChI Key | UWVCGANXBDMPOF-MUGRVRNSSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C40H62O7 |
| Molecular Weight | 654.90 g/mol |
| Exact Mass | 654.44955431 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 8.20 |
| BDBM50317506 |
| 21,22-O-Diangeloyl-3beta,16alpha,28-trihydroxyolean-12-ene |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.37% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.97% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.51% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.99% | 91.07% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.93% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.69% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.41% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.68% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.27% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.19% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.23% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.20% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.64% | 100.00% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 83.50% | 91.65% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.09% | 89.34% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.83% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.31% | 93.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.21% | 96.95% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.59% | 89.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.32% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.26% | 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.
| Aesculus indica |
| PubChem | 21636448 |
| LOTUS | LTS0085923 |
| wikiData | Q105280563 |