[(2R,3R,4S,6R)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate
Internal ID | 42be03ca-615b-4305-99e2-f00b415e3fd9 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
IUPAC Name | [(2R,3R,4S,6R)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(CC2OC(=O)C)OC3CCC4(C5CCC6(C(CCC6(C5CCC4(C3)O)O)C7=CC(=O)OC7)C)C=O)C)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC(=O)C)O[C@H]3CC[C@@]4([C@H]5CC[C@@]6([C@H](CC[C@@]6([C@@H]5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C=O)C)O)O)O |
InChI | InChI=1S/C37H54O14/c1-18-29(41)30(42)31(43)33(48-18)51-32-19(2)47-28(14-26(32)49-20(3)39)50-22-5-10-35(17-38)24-6-9-34(4)23(21-13-27(40)46-16-21)8-12-37(34,45)25(24)7-11-36(35,44)15-22/h13,17-19,22-26,28-33,41-45H,5-12,14-16H2,1-4H3/t18-,19+,22-,23+,24-,25+,26-,28-,29-,30+,31+,32+,33-,34+,35-,36-,37-/m0/s1 |
InChI Key | JPDBUGXWRYMUSG-PNTWLGRMSA-N |
Popularity | 0 references in papers |
Molecular Formula | C37H54O14 |
Molecular Weight | 722.80 g/mol |
Exact Mass | 722.35135639 g/mol |
Topological Polar Surface Area (TPSA) | 208.00 Ų |
XlogP | -0.20 |
There are no found synonyms. |
![2D Structure of [(2R,3R,4S,6R)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate 2D Structure of [(2R,3R,4S,6R)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ac4e5d90-85cf-11ee-8e78-ed0e9f2a87c1.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.57% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.56% | 96.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.78% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.20% | 94.45% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.50% | 86.33% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.43% | 97.36% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.97% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.78% | 89.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.20% | 85.14% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.24% | 97.09% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.71% | 95.89% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.20% | 94.62% |
CHEMBL4208 | P20618 | Proteasome component C5 | 86.67% | 90.00% |
CHEMBL2581 | P07339 | Cathepsin D | 86.51% | 98.95% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.01% | 96.77% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.44% | 93.40% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.37% | 81.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.53% | 97.25% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.03% | 99.23% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.25% | 91.19% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.03% | 92.94% |
CHEMBL5028 | O14672 | ADAM10 | 80.67% | 97.50% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.52% | 93.04% |
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.
Erysimum cheiranthoides |
PubChem | 100929629 |
LOTUS | LTS0261796 |
wikiData | Q105132657 |