3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-5,12,14-trihydroxy-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
Internal ID | 1d5793ad-1200-43f2-bfe8-e546ad6825e1 |
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-10,13-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(C4CC(C5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)O)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]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)O)O |
InChI | InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)19-11-20(30)27(3)17(15-10-21(31)37-13-15)6-9-29(27,36)18(19)5-8-28(26,35)12-16/h10,14,16-20,22-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16+,17-,18-,19+,20-,22+,23-,24-,25+,26-,27+,28+,29+/m1/s1 |
InChI Key | VRDSLDHRGHMDAC-AZTKVJQLSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C29H44O10 |
Molecular Weight | 552.70 g/mol |
Exact Mass | 552.29344760 g/mol |
Topological Polar Surface Area (TPSA) | 166.00 Ų |
XlogP | -1.10 |
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 | 98.31% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.20% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.12% | 97.25% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.05% | 85.14% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.26% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.20% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.82% | 86.33% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.13% | 97.36% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.94% | 82.69% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.62% | 95.56% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.32% | 96.77% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.83% | 95.89% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.71% | 92.94% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.03% | 89.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 83.89% | 95.93% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.41% | 94.45% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.15% | 94.00% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.99% | 93.04% |
CHEMBL1871 | P10275 | Androgen Receptor | 81.57% | 96.43% |
CHEMBL4208 | P20618 | Proteasome component C5 | 81.33% | 90.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.14% | 99.23% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.52% | 81.11% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.08% | 97.14% |
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 | 73347664 |
LOTUS | LTS0158578 |
wikiData | Q105291695 |