[(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(acetyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl] benzoate
| Internal ID | df4bad3e-c079-47c9-877a-da7da4d45d37 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(acetyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl] benzoate |
| SMILES (Canonical) | CC(=O)OCC1(CCC2(CCC3(C4=CCC5C(C(CCC5(C4=CCC3(C2C1)C)C)OC(=O)C6=CC=CC=C6)(C)C)C)C)C |
| SMILES (Isomeric) | CC(=O)OC[C@@]1(CC[C@@]2(CC[C@@]3(C4=CC[C@@H]5[C@@](C4=CC[C@]3([C@@H]2C1)C)(CC[C@H](C5(C)C)OC(=O)C6=CC=CC=C6)C)C)C)C |
| InChI | InChI=1S/C39H54O4/c1-26(40)42-25-35(4)20-21-36(5)22-23-38(7)29-14-15-30-34(2,3)32(43-33(41)27-12-10-9-11-13-27)17-18-37(30,6)28(29)16-19-39(38,8)31(36)24-35/h9-14,16,30-32H,15,17-25H2,1-8H3/t30-,31+,32+,35+,36+,37+,38+,39-/m0/s1 |
| InChI Key | XBIKYLMDDMKTMM-DXUDZFMPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H54O4 |
| Molecular Weight | 586.80 g/mol |
| Exact Mass | 586.40221020 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 9.80 |
| There are no found synonyms. |
![2D Structure of [(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(acetyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/a94ea680-86db-11ee-96c9-719a4a170bea.jpg "2D Structure of [(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(acetyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl] benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.70% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.13% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.58% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.25% | 94.62% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 93.34% | 91.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.63% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.18% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.09% | 82.69% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.23% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.64% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.58% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 86.20% | 97.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.82% | 94.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.23% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.58% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.19% | 92.62% |
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.
| Trichosanthes ovigera |
| PubChem | 163021080 |
| LOTUS | LTS0049109 |
| wikiData | Q105324501 |