Dzdcbmukbvglri-mubjhlhtsa-
Internal ID | beb0859d-aec3-479d-8b30-bbc6f7daa81a |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
IUPAC Name | [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC)OC7C(C(C(C(O7)CO)O)O)O |
SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
InChI | InChI=1S/C38H58O15/c1-17-32(53-34-30(44)29(43)28(42)25(15-39)52-34)33(47-5)31(45)35(49-17)51-21-8-10-36(3)20(13-21)6-7-23-22(36)9-11-37(4)27(19-12-26(41)48-16-19)24(50-18(2)40)14-38(23,37)46/h12,17,20-25,27-35,39,42-46H,6-11,13-16H2,1-5H3/t17-,20-,21+,22+,23-,24+,25-,27+,28-,29+,30-,31-,32-,33-,34+,35+,36+,37-,38+/m1/s1 |
InChI Key | DZDCBMUKBVGLRI-MUBJHLHTSA-N |
Popularity | 0 references in papers |
Molecular Formula | C38H58O15 |
Molecular Weight | 754.90 g/mol |
Exact Mass | 754.37757114 g/mol |
Topological Polar Surface Area (TPSA) | 220.00 Ų |
XlogP | -0.20 |
InChI=1/C38H58O15/c1-17-32(53-34-30(44)29(43)28(42)25(15-39)52-34)33(47-5)31(45)35(49-17)51-21-8-10-36(3)20(13-21)6-7-23-22(36)9-11-37(4)27(19-12-26(41)48-16-19)24(50-18(2)40)14-38(23,37)46/h12,17,20-25,27-35,39,42-46H,6-11,13-16H2,1-5H3/t17-,20-,21+,22+, |
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 | 98.98% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.75% | 96.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.69% | 100.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.67% | 85.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.14% | 86.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.36% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.79% | 97.09% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.14% | 95.89% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.23% | 81.11% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.18% | 92.94% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.87% | 97.36% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.58% | 95.89% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.28% | 94.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.13% | 92.50% |
CHEMBL2581 | P07339 | Cathepsin D | 84.97% | 98.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.41% | 89.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.78% | 94.33% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.81% | 97.25% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.62% | 96.77% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.48% | 96.00% |
CHEMBL5028 | O14672 | ADAM10 | 81.12% | 97.50% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.15% | 94.75% |
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.
Adenium obesum |
Cryptostegia grandiflora |
PubChem | 21636337 |
LOTUS | LTS0170632 |
wikiData | Q104396545 |