methyl 3-[(3S,4S,5R,8R,9R,13R,14R,15S)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate
| Internal ID | 3729e9c0-d2bf-4838-810a-fc923d108183 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl 3-[(3S,4S,5R,8R,9R,13R,14R,15S)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate |
| SMILES (Canonical) | CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC(C4(C)CCC(=O)OC)C(=C)C)C)C |
| SMILES (Isomeric) | CC(=C)[C@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@@]([C@@H](CCC4([C@@]3(CC2)C)C)C(=C)C)(C)CCC(=O)OC)C |
| InChI | InChI=1S/C31H50O2/c1-20(2)22-12-15-28(5)18-19-30(7)24(27(22)28)10-11-25-29(6,16-14-26(32)33-9)23(21(3)4)13-17-31(25,30)8/h22-25,27H,1,3,10-19H2,2,4-9H3/t22-,23+,24-,25-,27-,28-,29+,30-,31?/m1/s1 |
| InChI Key | QSMKZPFEDLONIK-BSXLXXROSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O2 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 10.30 |
| There are no found synonyms. |
![2D Structure of methyl 3-[(3S,4S,5R,8R,9R,13R,14R,15S)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/0ebc4e80-8621-11ee-8ac2-7136c52cc365.jpg "2D Structure of methyl 3-[(3S,4S,5R,8R,9R,13R,14R,15S)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.65% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.69% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.51% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.78% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.31% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.58% | 97.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.29% | 96.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.20% | 96.61% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 89.20% | 97.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.42% | 83.82% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.31% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.13% | 94.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.94% | 92.94% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 84.98% | 98.99% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.65% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.78% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.32% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.11% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.40% | 91.24% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.64% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.92% | 91.07% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.70% | 93.03% |
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.
| Rudgea jasminoides |
| PubChem | 163189823 |
| LOTUS | LTS0132102 |
| wikiData | Q105227130 |