[17-(3-acetyloxy-6-methyl-5-methylideneheptan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 43d56cdf-501f-429a-a638-2bac8686d00b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [17-(3-acetyloxy-6-methyl-5-methylideneheptan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC(C)C(=C)CC(C(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)OC(=O)C |
| SMILES (Isomeric) | CC(C)C(=C)CC(C(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)OC(=O)C |
| InChI | InChI=1S/C35H56O4/c1-21(2)22(3)20-29(38-24(5)36)23(4)26-14-18-35(11)28-12-13-30-32(7,8)31(39-25(6)37)16-17-33(30,9)27(28)15-19-34(26,35)10/h21,23,26,29-31H,3,12-20H2,1-2,4-11H3 |
| InChI Key | MUBMXDWHZHJXAI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H56O4 |
| Molecular Weight | 540.80 g/mol |
| Exact Mass | 540.41786026 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 9.40 |
| There are no found synonyms. |
![2D Structure of [17-(3-acetyloxy-6-methyl-5-methylideneheptan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e4c679e0-85fe-11ee-92eb-f1302e395423.jpg "2D Structure of [17-(3-acetyloxy-6-methyl-5-methylideneheptan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 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 | 98.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.13% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.69% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.19% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.23% | 97.25% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 88.65% | 92.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.52% | 95.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.47% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.11% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.74% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.31% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.29% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.27% | 95.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.68% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.22% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.35% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 81.85% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.27% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.79% | 89.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.58% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.34% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.05% | 93.03% |
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.
| Taxus cuspidata |
| PubChem | 14167280 |
| LOTUS | LTS0191052 |
| wikiData | Q105378363 |