(2R,3R,4S,5S,6R)-2-[[(3S,8R,9S,10R,13R,14S,15R,17R)-15-hydroxy-10,13-dimethyl-17-[1-(1-methylazepan-2-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 374e0efc-9086-4de9-aa6b-1a35aa74e556 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(3S,8R,9S,10R,13R,14S,15R,17R)-15-hydroxy-10,13-dimethyl-17-[1-(1-methylazepan-2-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC(C1CCCCCN1C)C2CC(C3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)O |
| SMILES (Isomeric) | CC([C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C6CCCCCN6C |
| InChI | InChI=1S/C34H57NO7/c1-19(25-8-6-5-7-15-35(25)4)24-17-26(37)28-22-10-9-20-16-21(11-13-33(20,2)23(22)12-14-34(24,28)3)41-32-31(40)30(39)29(38)27(18-36)42-32/h9,19,21-32,36-40H,5-8,10-18H2,1-4H3/t19?,21-,22+,23-,24+,25?,26+,27+,28+,29+,30-,31+,32+,33-,34+/m0/s1 |
| InChI Key | WCAHATSIQRKZEP-FVYCCCNISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H57NO7 |
| Molecular Weight | 591.80 g/mol |
| Exact Mass | 591.41350316 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[[(3S,8R,9S,10R,13R,14S,15R,17R)-15-hydroxy-10,13-dimethyl-17-[1-(1-methylazepan-2-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/28834d00-82fd-11ee-bed9-49463cb66c31.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[[(3S,8R,9S,10R,13R,14S,15R,17R)-15-hydroxy-10,13-dimethyl-17-[1-(1-methylazepan-2-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.59% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.32% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 97.68% | 98.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.09% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.92% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.03% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.00% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.92% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.69% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.41% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.95% | 93.04% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.76% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.07% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.23% | 95.50% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.95% | 98.46% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.66% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.56% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.74% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.37% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.32% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 83.22% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.04% | 94.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.69% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.53% | 92.86% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 82.27% | 93.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.05% | 100.00% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 81.54% | 92.38% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.51% | 98.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.47% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.25% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.11% | 96.77% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.93% | 95.58% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.86% | 90.71% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.82% | 95.36% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.69% | 93.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.25% | 90.08% |
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.
| Artemisia capillaris |
| Camellia sinensis |
| Fritillaria bucharica |
| Malus pumila |
| Onobrychis viciifolia |
| Vaccinium corymbosum |
| Viburnum dilatatum |
| PubChem | 101427855 |
| LOTUS | LTS0122976 |
| wikiData | Q105343739 |