[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[(17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
| Internal ID | 6bc5068f-6468-4baa-aa0e-0f2fc3d8b988 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[(17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H62O18/c1-20(46)26-17-31(47)44(55)25-8-7-22-16-23(10-12-42(22,2)24(25)11-13-43(26,44)3)59-41-39(37(53)34(50)29(18-45)60-41)62-40-38(54)36(52)35(51)30(61-40)19-58-32(48)9-6-21-14-27(56-4)33(49)28(15-21)57-5/h6-7,9,14-15,23-26,29-31,34-41,45,47,49-55H,8,10-13,16-19H2,1-5H3/b9-6-/t23?,24?,25?,26?,29-,30-,31?,34-,35-,36+,37+,38-,39-,40+,41-,42?,43?,44?/m1/s1 |
| InChI Key | SDTRDZCVVFORLC-KMTCPTOGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H62O18 |
| Molecular Weight | 879.00 g/mol |
| Exact Mass | 878.39361512 g/mol |
| Topological Polar Surface Area (TPSA) | 281.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[(17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/0d2b3e30-8591-11ee-9bf1-279f62a3aed1.jpg "2D Structure of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[(17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate")
| 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 | 99.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.15% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.86% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.27% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.98% | 96.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.41% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.27% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.00% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.09% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.05% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.92% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.94% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.66% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.99% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.50% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.05% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.91% | 89.05% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.06% | 95.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.26% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.88% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.94% | 94.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.14% | 96.90% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.13% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 83.09% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.43% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.07% | 98.95% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 80.67% | 93.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.40% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.16% | 94.00% |
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 | 5317962 |
| LOTUS | LTS0084256 |
| wikiData | Q105250830 |