(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-16-[(2R,3R,4R,5S,6S)-6-methyl-4,5-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol
Internal ID | c78eb05a-6a05-4897-90cb-77d9416eb0ef |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-16-[(2R,3R,4R,5S,6S)-6-methyl-4,5-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol |
SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(CO9)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)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]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)CO)O)O)O)O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)O |
InChI | InChI=1S/C56H92O27/c1-21(19-73-49-43(69)39(65)36(62)31(16-57)77-49)8-13-56(72)22(2)34-30(83-56)15-28-26-7-6-24-14-25(9-11-54(24,4)27(26)10-12-55(28,34)5)76-53-48(82-50-42(68)35(61)29(60)20-74-50)47(81-52-45(71)41(67)38(64)33(18-59)79-52)46(23(3)75-53)80-51-44(70)40(66)37(63)32(17-58)78-51/h6,21-23,25-53,57-72H,7-20H2,1-5H3/t21-,22-,23-,25-,26+,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50-,51-,52-,53-,54-,55-,56+/m0/s1 |
InChI Key | UCCOLTJUGVZCJF-OYKWDERZSA-N |
Popularity | 0 references in papers |
Molecular Formula | C56H92O27 |
Molecular Weight | 1197.30 g/mol |
Exact Mass | 1196.58259765 g/mol |
Topological Polar Surface Area (TPSA) | 425.00 Ų |
XlogP | -2.70 |
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 |
---|---|---|---|---|
CHEMBL226 | P30542 | Adenosine A1 receptor | 98.74% | 95.93% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.72% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.61% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.08% | 97.09% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 94.04% | 95.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.01% | 100.00% |
CHEMBL2581 | P07339 | Cathepsin D | 92.02% | 98.95% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.27% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.64% | 89.00% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.99% | 93.56% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.94% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.69% | 94.45% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.83% | 94.75% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.72% | 86.33% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.85% | 92.86% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.64% | 95.89% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.41% | 100.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.06% | 96.61% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.16% | 94.00% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.50% | 89.05% |
CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 82.34% | 87.38% |
CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.27% | 98.46% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.17% | 91.71% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 82.08% | 98.35% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.82% | 97.33% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.65% | 91.24% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.31% | 93.18% |
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 dulcamara |
PubChem | 163194601 |
LOTUS | LTS0029786 |
wikiData | Q105269816 |