2-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-triol
| Internal ID | 13ce2ca6-7291-4907-9c02-1bc32427fa1f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 2-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2CC3C4CCC5CC(CC(C5(C4CCC3(C2C(C)C(CC=C(C)C)O)C)C)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2CC3C4CCC5CC(CC(C5(C4CCC3(C2C(C)C(CC=C(C)C)O)C)C)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O |
| InChI | InChI=1S/C39H66O12/c1-17(2)8-11-26(41)18(3)29-27(50-36-34(46)32(44)30(42)19(4)48-36)16-25-23-10-9-21-14-22(40)15-28(39(21,7)24(23)12-13-38(25,29)6)51-37-35(47)33(45)31(43)20(5)49-37/h8,18-37,40-47H,9-16H2,1-7H3 |
| InChI Key | BAWUURNLFXGLTO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H66O12 |
| Molecular Weight | 726.90 g/mol |
| Exact Mass | 726.45542754 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of 2-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/d3fb10e0-860f-11ee-855a-83edcc56c414.jpg "2D Structure of 2-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-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 | 95.56% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.38% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.96% | 95.58% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 92.00% | 99.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.96% | 97.36% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.34% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.30% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.24% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.47% | 98.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.90% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.21% | 100.00% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 88.99% | 97.34% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.81% | 89.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.46% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.21% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.94% | 98.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.21% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.08% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.99% | 89.50% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 84.11% | 95.36% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.08% | 92.62% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.83% | 96.38% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.73% | 91.03% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 82.56% | 92.50% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.48% | 85.31% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.34% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.00% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.90% | 98.95% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.51% | 95.38% |
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.
| Ornithogalum thyrsoides |
| PubChem | 72832384 |
| LOTUS | LTS0124391 |
| wikiData | Q104922502 |