[10,13-dimethyl-17-[1-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)ethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
Internal ID | a31fc9bc-3788-4ab7-84bf-56ac5444b393 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | [10,13-dimethyl-17-[1-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)ethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate |
SMILES (Canonical) | CC1CCC(=NC1)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)OC(=O)C |
SMILES (Isomeric) | CC1CCC(=NC1)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)OC(=O)C |
InChI | InChI=1S/C35H55NO8/c1-18-6-9-26(36-16-18)19(2)29-27(42-20(3)38)15-25-23-8-7-21-14-22(10-12-34(21,4)24(23)11-13-35(25,29)5)43-33-32(41)31(40)30(39)28(17-37)44-33/h7,18-19,22-25,27-33,37,39-41H,6,8-17H2,1-5H3 |
InChI Key | HVBLJFJOQGJVJC-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C35H55NO8 |
Molecular Weight | 617.80 g/mol |
Exact Mass | 617.39276771 g/mol |
Topological Polar Surface Area (TPSA) | 138.00 Ų |
XlogP | 3.50 |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.31% | 96.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 95.89% | 95.93% |
CHEMBL2581 | P07339 | Cathepsin D | 95.52% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.15% | 94.45% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.69% | 95.89% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.64% | 91.11% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.93% | 94.08% |
CHEMBL237 | P41145 | Kappa opioid receptor | 91.69% | 98.10% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.62% | 100.00% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.13% | 89.05% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.97% | 97.25% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.65% | 85.14% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.17% | 97.09% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.67% | 90.08% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.54% | 86.33% |
CHEMBL5028 | O14672 | ADAM10 | 85.76% | 97.50% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.19% | 99.17% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.48% | 94.62% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.31% | 89.00% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.22% | 100.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.92% | 94.00% |
CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.61% | 94.97% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.61% | 96.90% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.54% | 95.89% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.60% | 97.33% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.52% | 82.50% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.20% | 92.50% |
CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.15% | 99.00% |
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.
Solanum havanense |
PubChem | 73802051 |
LOTUS | LTS0182393 |
wikiData | Q105034177 |