[(3S,5S,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 043e715f-2d1f-4612-a21f-9381bd9a1cd5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,5S,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H52O2/c1-21(2)11-10-12-22(3)24-15-19-31(8)25(24)13-14-27-30(7)18-17-28(34-23(4)33)29(5,6)26(30)16-20-32(27,31)9/h11,24-28H,3,10,12-20H2,1-2,4-9H3/t24-,25-,26-,27-,28+,30+,31-,32-/m1/s1 |
| InChI Key | CRWQCIAHDTXLKB-LLOVRSIVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C32H52O2 |
| Molecular Weight | 468.80 g/mol |
| Exact Mass | 468.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 10.50 |
| There are no found synonyms. |
![2D Structure of [(3S,5S,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f1a36c50-84a5-11ee-b083-0d0f2b6d1883.jpg "2D Structure of [(3S,5S,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-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 | 95.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.49% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.01% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.41% | 82.69% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.45% | 99.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.38% | 91.24% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.24% | 97.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.05% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.97% | 95.89% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.67% | 92.98% |
| CHEMBL240 | Q12809 | HERG | 84.14% | 89.76% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.91% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.06% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.50% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.39% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.07% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.76% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.67% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.53% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 81.04% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.79% | 94.33% |
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.
| Agrianthus pungens |
| Relhania acerosa |
| PubChem | 162947303 |
| LOTUS | LTS0164120 |
| wikiData | Q104968975 |