(2S,6R)-2-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one
Internal ID | 6374c05b-a0cf-4572-8be5-52746dbc57c9 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | (2S,6R)-2-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3)CCC5C4CCC6(C5CC(C6C(C)C(=O)CCC(C)COC7C(C(C(C(O7)CO)O)O)O)O)C)C)CO)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H](C3)CC[C@@H]5[C@@H]4CC[C@]6([C@H]5C[C@H]([C@@H]6[C@H](C)C(=O)CC[C@@H](C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)CO)O)O)O |
InChI | InChI=1S/C45H76O18/c1-19(18-58-41-37(55)35(53)33(51)29(16-46)61-41)6-9-27(48)20(2)31-28(49)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)60-43-39(57)36(54)40(30(17-47)62-43)63-42-38(56)34(52)32(50)21(3)59-42/h19-26,28-43,46-47,49-57H,6-18H2,1-5H3/t19-,20-,21+,22+,23+,24-,25+,26+,28-,29-,30-,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41-,42+,43-,44+,45+/m1/s1 |
InChI Key | DYUJFEFMEZBASA-DLVFOURYSA-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) | 295.00 Ų |
XlogP | 0.10 |
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 | 98.74% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.08% | 91.11% |
CHEMBL220 | P22303 | Acetylcholinesterase | 95.71% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.03% | 97.09% |
CHEMBL237 | P41145 | Kappa opioid receptor | 93.70% | 98.10% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.65% | 95.58% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.39% | 97.25% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.21% | 96.38% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.67% | 89.05% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.01% | 96.21% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.20% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.45% | 94.45% |
CHEMBL233 | P35372 | Mu opioid receptor | 88.36% | 97.93% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.99% | 89.00% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.81% | 98.05% |
CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 87.80% | 98.46% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.29% | 95.89% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.81% | 92.50% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.17% | 100.00% |
CHEMBL2581 | P07339 | Cathepsin D | 85.00% | 98.95% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 84.55% | 95.93% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.32% | 93.18% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.07% | 96.61% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.04% | 97.50% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.01% | 97.86% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.29% | 91.19% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.03% | 96.77% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.95% | 95.36% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.88% | 93.56% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.10% | 82.50% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.98% | 97.29% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.93% | 100.00% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.77% | 92.98% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.37% | 96.00% |
CHEMBL5028 | O14672 | ADAM10 | 80.45% | 97.50% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.06% | 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 abutiloides |
PubChem | 162969246 |
LOTUS | LTS0216588 |
wikiData | Q104991584 |