16-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
Internal ID | b9025044-c6ef-4662-8072-de7814e02306 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | 16-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one |
SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)OC2C(C(C(CO2)O)O)O)C)C)C)OC1 |
SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)OC2C(C(C(CO2)O)O)O)C)C)C)OC1 |
InChI | InChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-27(73-50)12-25-23-6-5-21-11-22(8-9-48(21,3)24(23)13-31(55)49(25,32)4)66-46-43(71-44-38(61)33(56)26(54)18-64-44)40(63)41(30(16-53)69-46)70-47-42(37(60)35(58)29(15-52)68-47)72-45-39(62)36(59)34(57)28(14-51)67-45/h19-30,32-47,51-54,56-63H,5-18H2,1-4H3 |
InChI Key | DDRWSCCYOMBOCB-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C50H80O23 |
Molecular Weight | 1049.20 g/mol |
Exact Mass | 1048.50903879 g/mol |
Topological Polar Surface Area (TPSA) | 352.00 Ų |
XlogP | -2.00 |
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 | 98.19% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.06% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.89% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.63% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.49% | 94.45% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.39% | 92.50% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.99% | 92.94% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.60% | 86.33% |
CHEMBL233 | P35372 | Mu opioid receptor | 85.88% | 97.93% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.62% | 97.25% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.06% | 95.50% |
CHEMBL237 | P41145 | Kappa opioid receptor | 84.12% | 98.10% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.08% | 91.24% |
CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.66% | 95.92% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.46% | 94.75% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.36% | 97.50% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.31% | 93.04% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.02% | 96.61% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.97% | 100.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.69% | 94.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 81.21% | 95.93% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.62% | 95.83% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.21% | 89.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.09% | 85.14% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.00% | 97.29% |
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.
Tribulus terrestris |
PubChem | 163025661 |
LOTUS | LTS0232035 |
wikiData | Q104976768 |