(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-6,16-dihydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol
Internal ID | 24c8918b-9165-4e9a-9eea-f01aa7f79408 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-6,16-dihydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(C5)O)C)OC6C(C(C(C(O6)C)O)OC7C(C(C(C(O7)C)O)O)O)O)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@H](O7)C)O)O)O)O)C)O[C@@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O |
InChI | InChI=1S/C45H76O18/c1-18(17-57-40-36(53)35(52)33(50)29(16-46)61-40)7-12-45(56)19(2)30-28(63-45)15-25-23-14-27(26-13-22(47)8-10-43(26,5)24(23)9-11-44(25,30)6)60-42-38(55)39(32(49)21(4)59-42)62-41-37(54)34(51)31(48)20(3)58-41/h18-42,46-56H,7-17H2,1-6H3/t18-,19-,20+,21+,22-,23+,24-,25-,26+,27-,28-,29+,30-,31-,32+,33+,34+,35-,36+,37+,38+,39-,40+,41-,42-,43+,44-,45+/m0/s1 |
InChI Key | YZMXYCYONPBBDJ-UVHYYKCPSA-N |
Popularity | 0 references in papers |
Molecular Formula | C45H76O18 |
Molecular Weight | 905.10 g/mol |
Exact Mass | 904.50316557 g/mol |
Topological Polar Surface Area (TPSA) | 287.00 Ų |
XlogP | 0.40 |
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 | 97.13% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.10% | 96.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.27% | 96.61% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 94.17% | 95.93% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.71% | 92.86% |
CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 92.84% | 92.78% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.88% | 90.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.60% | 97.09% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.01% | 92.88% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 90.79% | 95.36% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.73% | 95.89% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.69% | 94.45% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.16% | 96.21% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 89.05% | 98.35% |
CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 88.81% | 97.31% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.59% | 100.00% |
CHEMBL237 | P41145 | Kappa opioid receptor | 88.18% | 98.10% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 87.66% | 97.86% |
CHEMBL204 | P00734 | Thrombin | 87.53% | 96.01% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.08% | 95.89% |
CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 86.66% | 98.46% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.36% | 97.29% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.53% | 89.05% |
CHEMBL233 | P35372 | Mu opioid receptor | 85.37% | 97.93% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.28% | 93.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.19% | 89.00% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.93% | 93.18% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.77% | 98.05% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.44% | 86.33% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.24% | 95.71% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.18% | 95.58% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.24% | 100.00% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.19% | 100.00% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.05% | 92.98% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.87% | 91.03% |
CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 82.46% | 87.38% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.31% | 89.50% |
CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 81.67% | 96.67% |
CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.46% | 92.32% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.36% | 95.50% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.83% | 92.50% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.42% | 97.33% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.10% | 96.47% |
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 torvum |
PubChem | 162939634 |
LOTUS | LTS0100133 |
wikiData | Q105369336 |