2-[7-hydroxy-10,13-dimethyl-3,16-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-one
| Internal ID | 6c1f43b0-da65-4f45-8c0c-7a0856c3fd4e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 2-[7-hydroxy-10,13-dimethyl-3,16-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-one |
| SMILES (Canonical) | CC(C)CC(=O)CC(C)C1C(CC2C1(CCC3C2C(C=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O |
| SMILES (Isomeric) | CC(C)CC(=O)CC(C)C1C(CC2C1(CCC3C2C(C=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O |
| InChI | InChI=1S/C39H64O14/c1-17(2)10-20(42)11-18(3)29-25(51-37-35(49)33(47)31(45)27(16-41)53-37)14-23-28-22(7-9-39(23,29)5)38(4)8-6-21(12-19(38)13-24(28)43)50-36-34(48)32(46)30(44)26(15-40)52-36/h13,17-18,21-37,40-41,43-49H,6-12,14-16H2,1-5H3 |
| InChI Key | AJUXWMBUYRRTJS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H64O14 |
| Molecular Weight | 756.90 g/mol |
| Exact Mass | 756.42960671 g/mol |
| Topological Polar Surface Area (TPSA) | 236.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of 2-[7-hydroxy-10,13-dimethyl-3,16-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/35c65a70-840c-11ee-913e-67f89ae7e1bd.jpg "2D Structure of 2-[7-hydroxy-10,13-dimethyl-3,16-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-one")
| 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 | 98.62% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.20% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.92% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.04% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.94% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.78% | 95.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.72% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.87% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.73% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.43% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.94% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.54% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.33% | 90.08% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.25% | 91.07% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.60% | 92.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.41% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.38% | 90.17% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.36% | 94.45% |
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.
| Camassia cusickii |
| Yucca gloriosa |
| PubChem | 162965612 |
| LOTUS | LTS0122797 |
| wikiData | Q104913406 |