[(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | c1dbfc06-3dfd-4a56-a198-14697de52538 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC=C(CCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4C)OC(=O)C)C)C)C)C(C)C |
| SMILES (Isomeric) | C/C=C(/CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)OC(=O)C)C)C)C)\C(C)C |
| InChI | InChI=1S/C33H54O2/c1-10-25(21(2)3)12-11-22(4)26-15-19-33(9)29-14-13-27-23(5)30(35-24(6)34)17-18-31(27,7)28(29)16-20-32(26,33)8/h10,21-23,26-27,30H,11-20H2,1-9H3/b25-10-/t22-,23+,26-,27+,30+,31+,32-,33+/m1/s1 |
| InChI Key | KZZZWBMBZSCEKF-NEVXJAAESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H54O2 |
| Molecular Weight | 482.80 g/mol |
| Exact Mass | 482.412380961 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.90 |
| There are no found synonyms. |
![2D Structure of [(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/442114a0-8615-11ee-b5fa-4de33a3fa0cf.jpg "2D Structure of [(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[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 | 99.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.74% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.52% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.79% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.60% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.43% | 89.05% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.07% | 97.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.00% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.88% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.49% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.08% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.70% | 90.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.50% | 91.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.14% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.93% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.68% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.20% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.13% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.52% | 95.71% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.14% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.83% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.40% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.30% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.22% | 95.89% |
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.
| Phaseolus vulgaris |
| PubChem | 14282748 |
| LOTUS | LTS0153138 |
| wikiData | Q105148529 |