(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | 32fcc233-ceae-424d-a8b0-8522c20cd8e5 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)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[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)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)CO)O)O)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O |
InChI | InChI=1S/C51H86O24/c1-20(19-67-45-40(63)36(59)33(56)28(15-52)69-45)7-12-51(66)21(2)32-27(75-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)68-46-42(65)39(62)43(31(18-55)72-46)73-48-44(38(61)35(58)30(17-54)71-48)74-47-41(64)37(60)34(57)29(16-53)70-47/h20-48,52-66H,5-19H2,1-4H3/t20-,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-,46-,47+,48+,49+,50+,51-/m1/s1 |
InChI Key | OFEAYOYKIQKFSK-HCEFWUDZSA-N |
Popularity | 0 references in papers |
Molecular Formula | C51H86O24 |
Molecular Weight | 1083.20 g/mol |
Exact Mass | 1082.55090361 g/mol |
Topological Polar Surface Area (TPSA) | 387.00 Ų |
XlogP | -1.40 |
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 | 98.01% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.82% | 91.11% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.52% | 92.86% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.42% | 97.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.96% | 96.61% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.39% | 96.21% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.03% | 98.05% |
CHEMBL237 | P41145 | Kappa opioid receptor | 92.67% | 98.10% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.56% | 97.29% |
CHEMBL233 | P35372 | Mu opioid receptor | 91.76% | 97.93% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.49% | 89.05% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.28% | 94.45% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 90.73% | 95.93% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.69% | 97.25% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.52% | 100.00% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 89.90% | 97.79% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 89.72% | 95.36% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 89.39% | 93.18% |
CHEMBL206 | P03372 | Estrogen receptor alpha | 89.07% | 97.64% |
CHEMBL220 | P22303 | Acetylcholinesterase | 88.87% | 94.45% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.99% | 95.58% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.62% | 92.98% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.08% | 95.89% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.97% | 96.47% |
CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.71% | 98.46% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.57% | 95.89% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.67% | 93.56% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.37% | 95.50% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.95% | 92.50% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.69% | 100.00% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 83.40% | 97.86% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.43% | 100.00% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.42% | 97.50% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.28% | 96.38% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.20% | 89.00% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.01% | 100.00% |
CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 81.64% | 87.38% |
CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 81.53% | 96.31% |
CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.43% | 92.32% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 80.92% | 98.35% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.15% | 92.94% |
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 | 101706911 |
LOTUS | LTS0160010 |
wikiData | Q105190901 |