(3S,5R,8R,9S,10R,12R,13S,14S,17R)-12,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
Internal ID | 8dc45d56-c2e0-4a2d-bf85-c2d858896732 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
IUPAC Name | (3S,5R,8R,9S,10R,12R,13S,14S,17R)-12,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)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](C2)CC[C@@H]4[C@@H]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C=O)O)O)O |
InChI | InChI=1S/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-7-28(13-30)16(10-17)3-4-19-20(28)11-21(31)27(2)18(6-8-29(19,27)36)15-9-22(32)37-12-15/h9,13-14,16-21,23-26,31,33-36H,3-8,10-12H2,1-2H3/t14-,16-,17+,18-,19-,20+,21-,23+,24-,25-,26+,27+,28-,29+/m1/s1 |
InChI Key | ZZECMXKPIDHLJI-WIZGEALKSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C29H42O10 |
Molecular Weight | 550.60 g/mol |
Exact Mass | 550.27779753 g/mol |
Topological Polar Surface Area (TPSA) | 163.00 Ų |
XlogP | -1.20 |
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 | 98.10% | 91.11% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.39% | 100.00% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.10% | 97.36% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.39% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.97% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.85% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.80% | 86.33% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.68% | 96.77% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.65% | 85.14% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.98% | 89.00% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 89.93% | 91.49% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.53% | 92.94% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.57% | 95.89% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.91% | 94.45% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.73% | 81.11% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.38% | 99.23% |
CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.83% | 91.38% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.41% | 92.86% |
CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 82.18% | 98.00% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.05% | 82.69% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.91% | 94.75% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.01% | 94.00% |
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 | 73352255 |
LOTUS | LTS0098336 |
wikiData | Q105386724 |