1-[3-[4-Hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
Internal ID | 4c899491-bdd6-4cff-ac5d-853732f989e0 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | 1-[3-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-17-yl]ethanone |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(=CCC7(C6CC=C5C4)C)C(=O)C)C)C)CO)O)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(=CCC7(C6CC=C5C4)C)C(=O)C)C)C)CO)O)O)O |
InChI | InChI=1S/C40H62O15/c1-17(42)22-10-13-40(6)24-8-7-20-15-21(9-12-38(20,4)23(24)11-14-39(22,40)5)52-37-34(55-36-31(48)29(46)27(44)19(3)51-36)32(49)33(25(16-41)53-37)54-35-30(47)28(45)26(43)18(2)50-35/h7,10,18-19,21,23-37,41,43-49H,8-9,11-16H2,1-6H3 |
InChI Key | JUTBXTNOYNLKAU-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C40H62O15 |
Molecular Weight | 782.90 g/mol |
Exact Mass | 782.40887127 g/mol |
Topological Polar Surface Area (TPSA) | 234.00 Ų |
XlogP | 0.00 |
There are no found synonyms. |
![2D Structure of 1-[3-[4-Hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-17-yl]ethanone 2D Structure of 1-[3-[4-Hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-17-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/491e38c0-8581-11ee-b0e5-ab5fa5fa598d.jpg)
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 | 99.09% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.02% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.27% | 97.25% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.12% | 89.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 92.69% | 95.93% |
CHEMBL2581 | P07339 | Cathepsin D | 91.76% | 98.95% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.74% | 100.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.88% | 94.75% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.61% | 95.89% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.35% | 89.05% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.38% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.31% | 86.33% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.12% | 94.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.68% | 92.50% |
CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.71% | 95.92% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.33% | 97.36% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.78% | 95.89% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.54% | 95.50% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.01% | 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.
Dioscorea spongiosa |
PubChem | 163018961 |
LOTUS | LTS0252913 |
wikiData | Q105135399 |