[17-(5,6-dimethylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 28597683-236d-42cf-a518-29f5c6e7d9cf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [17-(5,6-dimethylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC(C)C(=CCC(C)C1CCC2(C1(CCC3C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C |
| SMILES (Isomeric) | CC(C)C(=CCC(C)C1CCC2(C1(CCC3C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C |
| InChI | InChI=1S/C33H56O2/c1-21(2)22(3)11-12-23(4)25-15-19-33(10)27-13-14-28-30(6,7)29(35-24(5)34)17-18-31(28,8)26(27)16-20-32(25,33)9/h11,21,23,25-29H,12-20H2,1-10H3 |
| InChI Key | BZJLCFCBZHWWMT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H56O2 |
| Molecular Weight | 484.80 g/mol |
| Exact Mass | 484.42803102 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 10.90 |
| There are no found synonyms. |
![2D Structure of [17-(5,6-dimethylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ce7c6de0-8396-11ee-85b9-cfd92108b8c8.jpg "2D Structure of [17-(5,6-dimethylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-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 | 98.30% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.63% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.93% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.71% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.50% | 83.82% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 89.25% | 97.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.77% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.66% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.17% | 98.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.39% | 93.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.29% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.23% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.71% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.63% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.50% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.34% | 97.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.04% | 89.50% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 83.36% | 89.92% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 82.70% | 94.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.39% | 90.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.39% | 95.50% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.29% | 96.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.19% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.16% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.09% | 95.56% |
| PubChem | 162911177 |
| LOTUS | LTS0171451 |
| wikiData | Q104950495 |