[(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-acetyloxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicen-2-yl]methyl acetate
| Internal ID | f0413b3b-a370-40ca-8c7e-084b1ffa864f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | [(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-acetyloxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicen-2-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CCC2(CCC3(C4=C(CCC3(C2C1)C)C5(CCC(C(C5CC4)(C)C)OC(=O)C)C)C)C)C |
| SMILES (Isomeric) | CC(=O)OC[C@@]1(CC[C@@]2(CC[C@@]3(C4=C(CC[C@]3([C@@H]2C1)C)[C@]5(CC[C@@H](C([C@@H]5CC4)(C)C)OC(=O)C)C)C)C)C |
| InChI | InChI=1S/C34H54O4/c1-22(35)37-21-30(5)16-17-31(6)18-19-33(8)25-10-11-26-29(3,4)28(38-23(2)36)13-14-32(26,7)24(25)12-15-34(33,9)27(31)20-30/h26-28H,10-21H2,1-9H3/t26-,27+,28-,30+,31+,32+,33+,34-/m0/s1 |
| InChI Key | JUXWPYJBVZPTNJ-XETJOZATSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H54O4 |
| Molecular Weight | 526.80 g/mol |
| Exact Mass | 526.40221020 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 8.40 |
| There are no found synonyms. |
![2D Structure of [(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-acetyloxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicen-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/00273a20-82e4-11ee-bdb4-6d31513188c9.jpg "2D Structure of [(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-acetyloxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicen-2-yl]methyl acetate")
| 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 | 97.98% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.99% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.71% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.59% | 92.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.94% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.65% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.52% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.65% | 90.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.71% | 95.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.37% | 89.05% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.73% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.22% | 100.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 84.56% | 94.78% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.28% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.70% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.54% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.33% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.09% | 97.50% |
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.
| Cucurbita moschata |
| Trichosanthes ovigera |
| PubChem | 14353037 |
| LOTUS | LTS0220350 |
| wikiData | Q105135518 |