[(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate
| Internal ID | 3272a034-ada3-4c68-91b8-14e7cf864184 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | [(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H56O7/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-23-17-24(13-16-34(23,19-35)28(25)14-15-33(26,27)5)41-32-31(38)30(37)29(18-39-32)40-22(4)36/h9,20-21,24-32,35,37-38H,6-8,10-19H2,1-5H3/t21-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34-/m1/s1 |
| InChI Key | VECOUZYKNOVLDX-BRWLXSOXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H56O7 |
| Molecular Weight | 576.80 g/mol |
| Exact Mass | 576.40260412 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 6.40 |
| There are no found synonyms. |
![2D Structure of [(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2f53b6c0-86f9-11ee-aa43-678338144db3.jpg "2D Structure of [(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.88% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.61% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.15% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.21% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 95.36% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.43% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.70% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.36% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.74% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.11% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.66% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.50% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.99% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 84.81% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.65% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.54% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.87% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.08% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.06% | 93.18% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.17% | 94.33% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.95% | 98.10% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.52% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11284603 |
| LOTUS | LTS0081715 |
| wikiData | Q105284513 |