3-[5,14-dihydroxy-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4,6,7,8,9,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Internal ID | 2fe4d3c8-8244-4e26-86d1-9b0c081a6850 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | 3-[5,14-dihydroxy-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4,6,7,8,9,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2CCC3C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)O)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OC2CCC3C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)O)O)O |
InChI | InChI=1S/C28H42O9/c1-14-22(30)23(31)24(32)25(36-14)37-16-3-4-19-17-5-8-26(2)18(15-11-21(29)35-13-15)7-10-28(26,34)20(17)6-9-27(19,33)12-16/h11,14,16-20,22-25,30-34H,3-10,12-13H2,1-2H3 |
InChI Key | CDXPKMOTHWNLCR-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C28H42O9 |
Molecular Weight | 522.60 g/mol |
Exact Mass | 522.28288291 g/mol |
Topological Polar Surface Area (TPSA) | 146.00 Ų |
XlogP | -0.30 |
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 | 98.08% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.71% | 96.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.79% | 100.00% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.41% | 96.77% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.35% | 86.33% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.41% | 97.36% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.91% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.48% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.94% | 95.56% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.08% | 81.11% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.29% | 94.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.27% | 92.94% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 85.36% | 95.93% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.24% | 89.00% |
CHEMBL2581 | P07339 | Cathepsin D | 85.19% | 98.95% |
CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.35% | 94.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.17% | 95.89% |
CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.75% | 94.78% |
CHEMBL1871 | P10275 | Androgen Receptor | 82.16% | 96.43% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.12% | 97.25% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.71% | 93.04% |
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 | 56664190 |
LOTUS | LTS0006050 |
wikiData | Q104955305 |