(3S,5S,8R,9S,10S,12R,13S,14S,17S)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-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]phenanthrene-10-carbaldehyde
Internal ID | 074f9f7d-ce34-488e-a57f-7ded20916bc8 |
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,17S)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-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]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)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)O |
InChI | InChI=1S/C29H42O11/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/h9,13-14,16-20,22-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16-,17-,18+,19-,20+,22-,23+,24+,25-,26-,27-,28-,29-/m0/s1 |
InChI Key | MFIXZHBJWSBQJA-JCPWHEDRSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C29H42O11 |
Molecular Weight | 566.60 g/mol |
Exact Mass | 566.27271215 g/mol |
Topological Polar Surface Area (TPSA) | 183.00 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 | 98.61% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.59% | 96.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.72% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.60% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.93% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.87% | 97.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.41% | 97.25% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.30% | 97.36% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.30% | 89.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.29% | 85.14% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 88.05% | 95.93% |
CHEMBL4208 | P20618 | Proteasome component C5 | 86.74% | 90.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.58% | 94.45% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.29% | 82.69% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.43% | 99.23% |
CHEMBL2581 | P07339 | Cathepsin D | 82.53% | 98.95% |
CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.57% | 90.24% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.47% | 96.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.99% | 94.75% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.57% | 96.77% |
CHEMBL1871 | P10275 | Androgen Receptor | 80.28% | 96.43% |
CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.19% | 86.00% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.08% | 93.40% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.01% | 94.80% |
CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.00% | 98.00% |
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 | 73350761 |
LOTUS | LTS0169452 |
wikiData | Q105162748 |