[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | dfbbfb15-3d57-4f82-8c30-a553d7b82cfd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h8,20-21,24-29H,9-19H2,1-7H3/b23-8-/t21-,24+,25+,26+,27-,28+,29+,30+,31-/m1/s1 |
| InChI Key | ZCJRGONXXDDVLB-HAGKOANTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H52O2 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 10.20 |
| There are no found synonyms. |
![2D Structure of [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2234f660-8599-11ee-92e9-2d13b6f050c5.jpg "2D Structure of [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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 | 98.77% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.23% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.37% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.34% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.46% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.97% | 82.69% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.73% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.46% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.23% | 89.05% |
| CHEMBL240 | Q12809 | HERG | 92.23% | 89.76% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.69% | 97.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.59% | 91.19% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 89.67% | 98.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.54% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.43% | 96.77% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.34% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.57% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.53% | 94.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.20% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.25% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.62% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.57% | 99.17% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.23% | 99.35% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.04% | 98.75% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.98% | 95.69% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.71% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.18% | 96.47% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.81% | 95.71% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.71% | 92.86% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.47% | 97.79% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.35% | 95.58% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.13% | 85.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163062589 |
| LOTUS | LTS0084536 |
| wikiData | Q105371175 |