Antiaroside A
| Internal ID | eefab069-16e0-4261-a69d-02531144ef88 |
| 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,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-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(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)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]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)O)O)O |
| InChI | InChI=1S/C29H44O9/c1-15-22(31)23(32)24(33)25(37-15)38-17-4-8-26(2)19-5-9-27(3)18(16-12-21(30)36-14-16)7-11-29(27,35)20(19)6-10-28(26,34)13-17/h12,15,17-20,22-25,31-35H,4-11,13-14H2,1-3H3/t15-,17+,18-,19+,20-,22+,23-,24-,25+,26-,27-,28+,29+/m1/s1 |
| InChI Key | RAWRNCRYFFPACC-WYPUDXGVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H44O9 |
| Molecular Weight | 536.70 g/mol |
| Exact Mass | 536.29853298 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 0.00 |
| CHEMBL1169846 |
| 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 | 98.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.53% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.50% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.22% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.96% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.73% | 97.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.39% | 97.36% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.29% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.71% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.76% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.50% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.85% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.85% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.05% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.39% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.06% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.03% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.79% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.37% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.25% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.68% | 97.14% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.95% | 81.11% |
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 | 46872576 |
| LOTUS | LTS0220771 |
| wikiData | Q105232931 |