2-(Hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[5-hydroxy-6-[[14-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
| Internal ID | fdd10333-d8e9-465a-887b-169bcacfc2ef |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[5-hydroxy-6-[[14-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H66O17/c1-17(42)21-10-13-40(50)23-7-6-19-14-20(8-11-38(19,3)22(23)9-12-39(21,40)4)54-37-32(49)34(51-5)33(18(2)53-37)57-36-31(48)29(46)27(44)25(56-36)16-52-35-30(47)28(45)26(43)24(15-41)55-35/h6,17-18,20-37,41-50H,7-16H2,1-5H3 |
| InChI Key | MMDTYTBWCHSSBS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H66O17 |
| Molecular Weight | 818.90 g/mol |
| Exact Mass | 818.43000063 g/mol |
| Topological Polar Surface Area (TPSA) | 267.00 Ų |
| XlogP | -1.40 |
| There are no found synonyms. |
![2D Structure of 2-(Hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[5-hydroxy-6-[[14-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/c7443170-8527-11ee-8558-53719ae0cdb1.jpg "2D Structure of 2-(Hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[5-hydroxy-6-[[14-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol")
| 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 | 99.10% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.91% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.65% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.16% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.79% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.55% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.49% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.93% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.51% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.35% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.68% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.43% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.19% | 89.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.60% | 89.05% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.23% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.32% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.31% | 92.62% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.26% | 96.90% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.09% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.57% | 93.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.11% | 95.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.05% | 93.04% |
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 | 73801627 |
| LOTUS | LTS0235772 |
| wikiData | Q105167648 |