methyl (2R,6R)-6-[(3S,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate
| Internal ID | d9776c6c-733f-483e-bd7b-670d4c7c09e5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (2R,6R)-6-[(3S,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate |
| SMILES (Canonical) | CC(CCCC(C)C(=O)OC)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C |
| SMILES (Isomeric) | C[C@H](CCC[C@@H](C)C(=O)OC)[C@@H]1CC[C@]2([C@]1(CC[C@@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C |
| InChI | InChI=1S/C31H52O3/c1-20(10-9-11-21(2)27(33)34-8)22-14-18-31(7)24-12-13-25-28(3,4)26(32)16-17-29(25,5)23(24)15-19-30(22,31)6/h12,20-23,25-26,32H,9-11,13-19H2,1-8H3/t20-,21-,22+,23-,25+,26+,29-,30+,31-/m1/s1 |
| InChI Key | TZNSQJNUMSKZMU-SIEXXYNWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H52O3 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.39164552 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 8.50 |
| There are no found synonyms. |
![2D Structure of methyl (2R,6R)-6-[(3S,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate](https://plantaedb.com/storage/docs/compounds/2023/11/506c30f0-8564-11ee-af40-c79135d3dbdf.jpg "2D Structure of methyl (2R,6R)-6-[(3S,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate")
| 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 | 98.98% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.48% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.57% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.50% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.07% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.53% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.47% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.38% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.30% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.18% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.84% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.52% | 85.31% |
| CHEMBL5028 | O14672 | ADAM10 | 85.01% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.63% | 95.89% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 83.90% | 91.65% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.34% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.18% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.88% | 96.77% |
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.
| Pistacia lentiscus |
| PubChem | 162990276 |
| LOTUS | LTS0076005 |
| wikiData | Q105268272 |