[17-(5-ethyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 7cb92a5a-c9d3-4420-be1b-3c5f7056b442 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [17-(5-ethyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC(=O)C)C)C)C(=C)C |
| SMILES (Isomeric) | CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC(=O)C)C)C)C(=C)C |
| InChI | InChI=1S/C31H48O2/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/h9-10,12,21,23-25,27-29H,2,8,11,13-19H2,1,3-7H3 |
| InChI Key | YOXXESRXSQRNHU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H48O2 |
| Molecular Weight | 452.70 g/mol |
| Exact Mass | 452.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.00 |
| There are no found synonyms. |
![2D Structure of [17-(5-ethyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-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/2023/11/69721300-853a-11ee-b31b-556c5537647d.jpg "2D Structure of [17-(5-ethyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-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 | 98.82% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.79% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.17% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.49% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.55% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.15% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.61% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.29% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.92% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.53% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.50% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.16% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.06% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.79% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.27% | 96.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.43% | 96.38% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.79% | 89.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.18% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.97% | 95.56% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.65% | 97.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.39% | 92.86% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.13% | 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.
| Cucumis sativus |
| PubChem | 347367 |
| LOTUS | LTS0065574 |
| wikiData | Q105351596 |