3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-5,12,14-trihydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Internal ID | b7cdb4b4-c384-4e31-a2da-51a78d0868d0 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
IUPAC Name | 3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-5,12,14-trihydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)O)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]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)CO)O)O)O |
InChI | InChI=1S/C29H44O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28(27,36)11-16/h9,14,16-20,22-25,30-31,33-37H,3-8,10-13H2,1-2H3/t14-,16+,17-,18-,19+,20-,22+,23-,24-,25+,26+,27+,28+,29+/m1/s1 |
InChI Key | KYNXIMRHBXPXLL-OZQKXHGLSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C29H44O11 |
Molecular Weight | 568.70 g/mol |
Exact Mass | 568.28836222 g/mol |
Topological Polar Surface Area (TPSA) | 186.00 Ų |
XlogP | -1.80 |
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 | 98.86% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.52% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.49% | 97.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.37% | 97.25% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.15% | 100.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.74% | 85.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.46% | 86.33% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.19% | 97.36% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 91.47% | 95.93% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.10% | 94.75% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.08% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.38% | 95.89% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.92% | 95.56% |
CHEMBL2581 | P07339 | Cathepsin D | 84.63% | 98.95% |
CHEMBL3038469 | P24941 | CDK2/Cyclin A | 84.26% | 91.38% |
CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 84.04% | 92.32% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.98% | 94.45% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.59% | 94.00% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.53% | 82.69% |
CHEMBL4208 | P20618 | Proteasome component C5 | 81.16% | 90.00% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.08% | 96.77% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.21% | 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.
Antiaris toxicaria |
PubChem | 73346136 |
LOTUS | LTS0201027 |
wikiData | Q105147811 |