2-Methyl-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
Internal ID | 8e7ec950-6be7-464a-bd9c-50ae0a2f9769 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | 2-methyl-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)COC9C(C(C(C(O9)C)O)O)O)O)O)O)O)O)O)C)O)C)C)OC1 |
SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)COC9C(C(C(C(O9)C)O)O)O)O)O)O)O)O)O)C)O)C)C)OC1 |
InChI | InChI=1S/C45H74O18/c1-18-6-11-45(58-15-18)19(2)30-27(63-45)14-24-22-13-26(46)25-12-21(7-9-43(25,4)23(22)8-10-44(24,30)5)60-42-39(55)36(52)33(49)29(62-42)17-57-41-38(54)35(51)32(48)28(61-41)16-56-40-37(53)34(50)31(47)20(3)59-40/h18-42,46-55H,6-17H2,1-5H3 |
InChI Key | GLFZZIUYGQICFL-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C45H74O18 |
Molecular Weight | 903.10 g/mol |
Exact Mass | 902.48751551 g/mol |
Topological Polar Surface Area (TPSA) | 276.00 Ų |
XlogP | -0.20 |
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 | 98.00% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.50% | 91.11% |
CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 95.62% | 97.31% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.12% | 97.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 93.68% | 95.93% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.94% | 97.25% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.96% | 89.05% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.92% | 96.61% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.98% | 100.00% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 89.65% | 91.49% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.99% | 92.86% |
CHEMBL5957 | P21589 | 5'-nucleotidase | 88.40% | 97.78% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.56% | 95.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.45% | 89.00% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.80% | 96.95% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 85.64% | 97.86% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.60% | 94.45% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.16% | 95.89% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.37% | 95.89% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.18% | 92.50% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.82% | 93.04% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.67% | 91.71% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.09% | 92.94% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.75% | 97.50% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.61% | 86.33% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.59% | 92.62% |
CHEMBL237 | P41145 | Kappa opioid receptor | 81.80% | 98.10% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.88% | 96.21% |
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 chrysotrichum |
PubChem | 85084716 |
LOTUS | LTS0188879 |
wikiData | Q105010891 |