[10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 640cd26b-1b33-4ccb-b2cb-6819d382749a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC=C(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC(=O)C)C)C)C(C)C |
| SMILES (Isomeric) | CC=C(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC(=O)C)C)C)C(C)C |
| InChI | InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h8,12,20-21,24-25,27-29H,9-11,13-19H2,1-7H3 |
| InChI Key | DRTNDMHSMAQQDR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O2 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.20 |
| There are no found synonyms. |
![2D Structure of [10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/950090f0-8574-11ee-b540-7d150466395e.jpg "2D Structure of [10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.93% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.57% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.39% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.04% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.10% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.96% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.56% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.28% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 90.27% | 94.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.44% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.38% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.28% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.80% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.72% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.69% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.53% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.85% | 100.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 82.85% | 97.53% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.03% | 99.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.84% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.58% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.37% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.06% | 85.30% |
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.
| Baccharoides anthelmintica |
| Cajanus cajan |
| Zea mays |
| PubChem | 85748806 |
| LOTUS | LTS0265077 |
| wikiData | Q104987633 |