2-[4-[16-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,15-dihydroxy-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 | 11fd0d94-037f-464a-b39d-6447b1a2a3c4 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | 2-[4-[16-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,15-dihydroxy-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(CC(C(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)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O |
SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(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)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O |
InChI | InChI=1S/C51H86O25/c1-19(18-68-45-40(64)36(60)33(57)28(14-52)70-45)7-10-51(67)20(2)32-27(76-51)12-24-22-6-5-21-11-26(25(56)13-50(21,4)23(22)8-9-49(24,32)3)69-46-42(66)39(63)43(31(17-55)73-46)74-48-44(38(62)35(59)30(16-54)72-48)75-47-41(65)37(61)34(58)29(15-53)71-47/h19-48,52-67H,5-18H2,1-4H3 |
InChI Key | UIISUXUAGJMWFY-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C51H86O25 |
Molecular Weight | 1099.20 g/mol |
Exact Mass | 1098.54581822 g/mol |
Topological Polar Surface Area (TPSA) | 407.00 Ų |
XlogP | -2.40 |
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 | 98.38% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.44% | 91.11% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.96% | 96.61% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.91% | 92.86% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 95.21% | 96.21% |
CHEMBL220 | P22303 | Acetylcholinesterase | 94.58% | 94.45% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 93.61% | 95.93% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.53% | 97.09% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 92.63% | 98.05% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.65% | 100.00% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.43% | 97.29% |
CHEMBL237 | P41145 | Kappa opioid receptor | 90.80% | 98.10% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.65% | 93.18% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 90.57% | 92.98% |
CHEMBL233 | P35372 | Mu opioid receptor | 89.95% | 97.93% |
CHEMBL204 | P00734 | Thrombin | 89.44% | 96.01% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 89.34% | 95.36% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.24% | 90.17% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 88.82% | 97.79% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.76% | 95.58% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.43% | 95.89% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.89% | 89.05% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.44% | 96.38% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.22% | 94.45% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.82% | 95.50% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 86.71% | 97.86% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.69% | 97.25% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.64% | 95.89% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.90% | 93.56% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.18% | 100.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.54% | 92.50% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.42% | 96.47% |
CHEMBL206 | P03372 | Estrogen receptor alpha | 83.11% | 97.64% |
CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 82.79% | 92.38% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.74% | 91.03% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.31% | 97.14% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.14% | 95.38% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.81% | 100.00% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.59% | 100.00% |
CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.57% | 98.46% |
CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 81.39% | 87.38% |
CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.27% | 92.78% |
CHEMBL1871 | P10275 | Androgen Receptor | 81.13% | 96.43% |
CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 80.96% | 96.67% |
CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.62% | 99.00% |
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 | 74817644 |
LOTUS | LTS0158295 |
wikiData | Q105273393 |