2-[[6-[6-[1-(3,17-Dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | bc499ecd-17a7-4b0c-bdd2-7256d8e8a780 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 2-[[6-[6-[1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(CC(O1)OC(C)C2(CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)O)O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(CC(O1)OC(C)C2(CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)O)O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C39H64O16/c1-17-34(55-36-33(48)31(46)29(44)26(54-36)16-50-35-32(47)30(45)28(43)25(15-40)53-35)24(42)14-27(51-17)52-18(2)39(49)12-9-23-21-6-5-19-13-20(41)7-10-37(19,3)22(21)8-11-38(23,39)4/h5,17-18,20-36,40-49H,6-16H2,1-4H3 |
| InChI Key | QBLAUIZDOQEVFK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H64O16 |
| Molecular Weight | 788.90 g/mol |
| Exact Mass | 788.41943595 g/mol |
| Topological Polar Surface Area (TPSA) | 258.00 Ų |
| XlogP | -0.90 |
| There are no found synonyms. |
![2D Structure of 2-[[6-[6-[1-(3,17-Dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/74468a10-855d-11ee-a88e-6f15e552fcf9.jpg "2D Structure of 2-[[6-[6-[1-(3,17-Dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.92% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.31% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.59% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.29% | 97.25% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 95.33% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.19% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.04% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.69% | 97.79% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.54% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.45% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.06% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.14% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.12% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.07% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.92% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.90% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.90% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.58% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.30% | 94.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.26% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.05% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.35% | 92.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.86% | 93.04% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.16% | 97.33% |
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.
To see more specific details click the taxa you are interested in.
| Periploca sepium |
| PubChem | 163083815 |
| LOTUS | LTS0206413 |
| wikiData | Q105217890 |