[(3S,4S,5R,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(Z,2R)-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 | 10f88640-4b46-46e7-9132-4d392c725abd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,4S,5R,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(Z,2R)-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(C4C)OC(=O)C)C)C)C(C)C |
| SMILES (Isomeric) | C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@H]4[C@@]3(CC[C@@H]([C@H]4C)OC(=O)C)C)C)\C(C)C |
| InChI | InChI=1S/C32H52O2/c1-9-24(20(2)3)11-10-21(4)26-14-15-28-25-12-13-27-22(5)30(34-23(6)33)17-19-32(27,8)29(25)16-18-31(26,28)7/h9,12,20-22,26-30H,10-11,13-19H2,1-8H3/b24-9-/t21-,22+,26-,27-,28+,29+,30+,31-,32+/m1/s1 |
| InChI Key | PZFJZXLQLMUQCS-DNBUDTSQSA-N |
| Popularity | 0 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 | 9.60 |
| There are no found synonyms. |
![2D Structure of [(3S,4S,5R,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(Z,2R)-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/2023/11/413e12e0-832b-11ee-9c36-872af3133e9a.jpg "2D Structure of [(3S,4S,5R,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(Z,2R)-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.56% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.23% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.86% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.89% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.57% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.12% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.17% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.73% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.42% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.97% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.89% | 97.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.59% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.12% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.31% | 91.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.64% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.33% | 93.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.24% | 89.05% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.10% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.72% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.39% | 91.19% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.64% | 94.23% |
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.
| Solanum tuberosum |
| PubChem | 162972675 |
| LOTUS | LTS0078145 |
| wikiData | Q105216950 |