3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5S,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 | b5f2d09f-ca7c-4ef8-a957-b7fdcc2fbdfc |
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-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5S,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)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]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O)O |
InChI | InChI=1S/C29H44O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,15,17-20,22-25,30,32-36H,3-10,12-14H2,1-2H3/t15-,17+,18-,19+,20-,22-,23-,24-,25+,26-,27+,28+,29+/m1/s1 |
InChI Key | UQEKVLJMBGSQGS-ABOSTDGNSA-N |
Popularity | 0 references 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 | -0.60 |
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 | 98.54% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.41% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.08% | 97.25% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.80% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.78% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.29% | 86.33% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.58% | 97.36% |
CHEMBL2581 | P07339 | Cathepsin D | 90.97% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.32% | 94.45% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 89.15% | 95.93% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.89% | 95.89% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.85% | 85.14% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.94% | 96.77% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.39% | 89.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.27% | 95.56% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.66% | 94.00% |
CHEMBL4208 | P20618 | Proteasome component C5 | 82.43% | 90.00% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.10% | 93.04% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.59% | 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 |
Streblus asper |
PubChem | 25058059 |
LOTUS | LTS0174657 |
wikiData | Q105277197 |