[17-[4-(3,3-dimethyloxiran-2-yl)but-1-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 65c0d6b4-1741-4d15-81cb-194b52a01715 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [17-[4-(3,3-dimethyloxiran-2-yl)but-1-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C3CCC4C(CCC4(C3(CCC2C1(C)C)C)C)C(=C)CCC5C(O5)(C)C)C |
| SMILES (Isomeric) | CC(=O)OC1CCC2(C3CCC4C(CCC4(C3(CCC2C1(C)C)C)C)C(=C)CCC5C(O5)(C)C)C |
| InChI | InChI=1S/C32H52O3/c1-20(10-13-27-29(5,6)35-27)22-14-18-31(8)23(22)11-12-25-30(7)17-16-26(34-21(2)33)28(3,4)24(30)15-19-32(25,31)9/h22-27H,1,10-19H2,2-9H3 |
| InChI Key | XKWUSRDPCNKMFH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O3 |
| Molecular Weight | 484.80 g/mol |
| Exact Mass | 484.39164552 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 9.20 |
| There are no found synonyms. |
![2D Structure of [17-[4-(3,3-dimethyloxiran-2-yl)but-1-en-2-yl]-4,4,8,10,14-pentamethyl-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/2023/11/752de050-851f-11ee-8d66-012c47c8805a.jpg "2D Structure of [17-[4-(3,3-dimethyloxiran-2-yl)but-1-en-2-yl]-4,4,8,10,14-pentamethyl-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 | 97.50% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.81% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.24% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.97% | 94.45% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 88.55% | 97.53% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.96% | 97.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.66% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.69% | 82.69% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.89% | 89.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.86% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.58% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.33% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.32% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.56% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.29% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.85% | 96.95% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.22% | 95.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.61% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.38% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.25% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.19% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.15% | 95.56% |
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.
| Camellia sasanqua |
| PubChem | 85209875 |
| LOTUS | LTS0074602 |
| wikiData | Q105329745 |