[(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-2,3-diacetyloxy-10,13-dimethyl-17-[(E,2R)-6-methyl-5-propan-2-ylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
| Internal ID | cf66d91f-d6bd-491e-9c1e-3b2c098b7bc3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-2,3-diacetyloxy-10,13-dimethyl-17-[(E,2R)-6-methyl-5-propan-2-ylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H58O6/c1-20(2)26(21(3)4)12-11-22(5)28-13-14-29-27-17-32(40-23(6)37)31-18-33(41-24(7)38)34(42-25(8)39)19-36(31,10)30(27)15-16-35(28,29)9/h11-12,20-22,26-34H,13-19H2,1-10H3/b12-11+/t22-,27+,28-,29+,30+,31-,32+,33+,34+,35-,36-/m1/s1 |
| InChI Key | UVRXYMSHVKSXCY-OFXASEFSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H58O6 |
| Molecular Weight | 586.80 g/mol |
| Exact Mass | 586.42333957 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 9.00 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-2,3-diacetyloxy-10,13-dimethyl-17-[(E,2R)-6-methyl-5-propan-2-ylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3d124f90-8541-11ee-a86e-096a64759b0f.jpg "2D Structure of [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-2,3-diacetyloxy-10,13-dimethyl-17-[(E,2R)-6-methyl-5-propan-2-ylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-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 | 96.83% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.29% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.77% | 97.25% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 93.45% | 95.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.96% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.66% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.33% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.76% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.59% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.26% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.83% | 91.19% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.16% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.73% | 100.00% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 85.20% | 88.81% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.09% | 95.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.05% | 89.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.04% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.97% | 99.35% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.17% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.52% | 98.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.31% | 96.77% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.77% | 97.53% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.43% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.32% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.32% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.08% | 95.58% |
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.
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| There are no matching plants. |
| PubChem | 162900218 |
| LOTUS | LTS0082606 |
| wikiData | Q105280074 |