1-[3-hydroxy-1-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
| Internal ID | f8955fbb-99e7-4484-8a92-9a815ab3b559 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 1-[3-hydroxy-1-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC(CC4=CCC5C(C34C)CCC6(C5CC=C6C(=O)C)C)O)CO)O)OC7C(C(C(CO7)O)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC(CC4=CCC5C(C34C)CCC6(C5CC=C6C(=O)C)C)O)CO)O)OC7C(C(C(CO7)O)O)O)O)O)O |
| InChI | InChI=1S/C38H58O16/c1-15(40)20-7-8-21-19-6-5-17-11-18(41)12-25(38(17,4)22(19)9-10-37(20,21)3)52-36-33(54-35-31(48)29(46)26(43)16(2)50-35)32(28(45)24(13-39)51-36)53-34-30(47)27(44)23(42)14-49-34/h5,7,16,18-19,21-36,39,41-48H,6,8-14H2,1-4H3 |
| InChI Key | WAILSVQYMKGRPF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H58O16 |
| Molecular Weight | 770.90 g/mol |
| Exact Mass | 770.37248576 g/mol |
| Topological Polar Surface Area (TPSA) | 255.00 Ų |
| XlogP | -1.30 |
| There are no found synonyms. |
![2D Structure of 1-[3-hydroxy-1-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/df5f5740-8714-11ee-a3a8-3981703b3640.jpg "2D Structure of 1-[3-hydroxy-1-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone")
| 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 | 98.34% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.43% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.10% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.83% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.97% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.07% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.34% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.34% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.96% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.01% | 91.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.55% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.52% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.34% | 92.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.58% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.00% | 91.19% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.73% | 97.53% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.88% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.19% | 97.14% |
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 | 163039054 |
| LOTUS | LTS0148213 |
| wikiData | Q105300243 |