(2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,8S,9S,10R,13S,14R,17R)-6-hydroxy-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 8796060c-5fe2-4964-b6b6-ca27cc166cf1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,8S,9S,10R,13S,14R,17R)-6-hydroxy-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H55NO7/c1-17-5-8-25(34-15-17)18(2)21-6-7-22-20-14-26(36)24-13-19(9-11-33(24,4)23(20)10-12-32(21,22)3)40-31-30(39)29(38)28(37)27(16-35)41-31/h8,17-24,26-31,34-39H,5-7,9-16H2,1-4H3/t17-,18+,19+,20+,21-,22-,23+,24-,26-,27-,28-,29+,30-,31-,32-,33-/m1/s1 |
| InChI Key | OJOXPVSZYOWFPL-NMNCGJHWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H55NO7 |
| Molecular Weight | 577.80 g/mol |
| Exact Mass | 577.39785309 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,8S,9S,10R,13S,14R,17R)-6-hydroxy-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/6f5f93e0-8561-11ee-8217-99b01ec7e4c4.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,8S,9S,10R,13S,14R,17R)-6-hydroxy-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.97% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.86% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.75% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.60% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.27% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.74% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.19% | 98.95% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.17% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.84% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.58% | 89.05% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.23% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.45% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.65% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.25% | 90.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.69% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.38% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.77% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.49% | 94.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.01% | 86.33% |
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.
| Cardiocrinum cordatum |
| PubChem | 163016483 |
| LOTUS | LTS0085350 |
| wikiData | Q105193195 |