(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4R,5'R,6R,7R,8S,9R,12S,13R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | cdbf5845-2bbc-4ea3-8b46-9e8c67524cf3 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4R,5'R,6R,7R,8S,9R,12S,13R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)OC1 |
SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@@H]([C@@H]3[C@H](O2)C[C@@H]4[C@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@]5(CC[C@H](C6)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)C)O[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)CO)O)O)O)O)O)C)C)C)OC1 |
InChI | InChI=1S/C45H74O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(34(51)32(49)29(17-47)59-42)61-40-37(54)35(52)38(21(3)56-40)60-41-36(53)33(50)31(48)28(16-46)58-41/h19-42,46-54H,6-18H2,1-5H3/t19-,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-/m1/s1 |
InChI Key | PHVIMRWTLRFYIL-WEGQUINOSA-N |
Popularity | 0 references in papers |
Molecular Formula | C45H74O17 |
Molecular Weight | 887.10 g/mol |
Exact Mass | 886.49260089 g/mol |
Topological Polar Surface Area (TPSA) | 256.00 Ų |
XlogP | 2.20 |
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 | 97.80% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.93% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.30% | 97.09% |
CHEMBL237 | P41145 | Kappa opioid receptor | 94.39% | 98.10% |
CHEMBL233 | P35372 | Mu opioid receptor | 93.03% | 97.93% |
CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 92.89% | 97.31% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.94% | 100.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.53% | 96.21% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.27% | 92.86% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.90% | 95.50% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 89.84% | 97.86% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 88.41% | 95.93% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.84% | 89.05% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.67% | 95.58% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.65% | 92.94% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.64% | 95.89% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.59% | 96.61% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.82% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.56% | 94.45% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.43% | 97.50% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.07% | 92.50% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.28% | 96.77% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.62% | 89.00% |
CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 83.93% | 98.99% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.63% | 100.00% |
CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.50% | 93.10% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.46% | 95.89% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.72% | 100.00% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.36% | 98.05% |
CHEMBL206 | P03372 | Estrogen receptor alpha | 80.85% | 97.64% |
CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 80.73% | 96.67% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.72% | 86.92% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.68% | 95.36% |
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 | 162880935 |
LOTUS | LTS0147173 |
wikiData | Q105209250 |