(3S,5S,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-5,12,14-trihydroxy-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]phenanthrene-10-carbaldehyde
Internal ID | c037cd8f-4d05-4f62-af5c-1f22fbce839e |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
IUPAC Name | (3S,5S,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-5,12,14-trihydroxy-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]phenanthrene-10-carbaldehyde |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)OC)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]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)OC)O)O |
InChI | InChI=1S/C30H44O11/c1-15-23(34)24(35)25(38-3)26(40-15)41-17-4-7-28(14-31)20-11-21(32)27(2)18(16-10-22(33)39-13-16)6-9-30(27,37)19(20)5-8-29(28,36)12-17/h10,14-15,17-21,23-26,32,34-37H,4-9,11-13H2,1-3H3/t15-,17+,18-,19-,20+,21-,23-,24+,25-,26+,27+,28+,29+,30+/m1/s1 |
InChI Key | WUAYGHQTMPWDRU-RQYJWGPNSA-N |
Popularity | 0 references in papers |
Molecular Formula | C30H44O11 |
Molecular Weight | 580.70 g/mol |
Exact Mass | 580.28836222 g/mol |
Topological Polar Surface Area (TPSA) | 172.00 Ų |
XlogP | -1.30 |
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 | 98.82% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.69% | 96.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.05% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.09% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.82% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.62% | 95.56% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.59% | 94.45% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.39% | 85.14% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.14% | 97.36% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 89.63% | 95.93% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.24% | 97.25% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.99% | 89.00% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.78% | 82.69% |
CHEMBL4208 | P20618 | Proteasome component C5 | 86.21% | 90.00% |
CHEMBL1871 | P10275 | Androgen Receptor | 85.54% | 96.43% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.17% | 99.23% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.21% | 96.00% |
CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.04% | 90.24% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.57% | 92.94% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.38% | 97.14% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.74% | 94.80% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.53% | 94.75% |
CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.17% | 86.00% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.95% | 92.88% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.79% | 95.89% |
CHEMBL2581 | P07339 | Cathepsin D | 80.51% | 98.95% |
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 | 10698463 |
LOTUS | LTS0133743 |
wikiData | Q105312941 |