[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylate
Internal ID | 97c5cc11-00ee-42f1-857e-05fc12f74197 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
IUPAC Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)O)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)O)O)O |
InChI | InChI=1S/C35H52O15/c1-15-24(38)26(40)28(42)30(47-15)48-18-5-9-34(32(44)50-31-29(43)27(41)25(39)22(13-36)49-31)17(12-18)3-4-21-20(34)6-8-33(2)19(7-10-35(21,33)45)16-11-23(37)46-14-16/h11,15,17-22,24-31,36,38-43,45H,3-10,12-14H2,1-2H3 |
InChI Key | TZDYBTCOMXAYIA-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C35H52O15 |
Molecular Weight | 712.80 g/mol |
Exact Mass | 712.33062095 g/mol |
Topological Polar Surface Area (TPSA) | 242.00 Ų |
XlogP | -1.00 |
There are no found synonyms. |
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 | 99.04% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.82% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.87% | 94.45% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.29% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.97% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.52% | 86.33% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 92.52% | 81.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.06% | 97.25% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.71% | 96.77% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.25% | 97.36% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.73% | 94.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.71% | 96.21% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.14% | 93.04% |
CHEMBL2581 | P07339 | Cathepsin D | 86.10% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.92% | 95.56% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.21% | 92.50% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 84.91% | 95.93% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.73% | 89.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.70% | 92.94% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.67% | 85.14% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.05% | 91.24% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.90% | 95.89% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.68% | 95.89% |
CHEMBL4208 | P20618 | Proteasome component C5 | 80.32% | 90.00% |
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.
Antiaris toxicaria |
PubChem | 56677863 |
LOTUS | LTS0065841 |
wikiData | Q105268039 |