Sativoside R 1
| Internal ID | 3326f708-9d89-46b8-8b92-6c941a5a73ce |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[4-[16-[5-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-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)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O |
| SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O |
| InChI | InChI=1S/C62H104O33/c1-22(20-83-54-46(78)42(74)38(70)31(15-63)86-54)7-12-62(82)23(2)36-30(95-62)14-28-26-6-5-24-13-25(8-10-60(24,3)27(26)9-11-61(28,36)4)85-56-48(80)44(76)50(35(19-67)90-56)91-59-53(52(41(73)34(18-66)89-59)93-55-45(77)37(69)29(68)21-84-55)94-58-49(81)51(40(72)33(17-65)88-58)92-57-47(79)43(75)39(71)32(16-64)87-57/h22-59,63-82H,5-21H2,1-4H3 |
| InChI Key | JQPXHZSJQFUIOM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C62H104O33 |
| Molecular Weight | 1377.50 g/mol |
| Exact Mass | 1376.6459858 g/mol |
| Topological Polar Surface Area (TPSA) | 525.00 Ų |
| XlogP | -4.60 |
| DTXSID801317424 |
| 126594-43-2 |
| 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 | 98.20% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.94% | 91.11% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.41% | 92.86% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.04% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.51% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.39% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.20% | 95.93% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.11% | 97.29% |
| CHEMBL233 | P35372 | Mu opioid receptor | 93.14% | 97.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.39% | 98.10% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.14% | 92.98% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.65% | 96.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.94% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.63% | 100.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 90.43% | 97.64% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 89.80% | 95.36% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 89.48% | 93.18% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.34% | 95.58% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 88.34% | 98.05% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.33% | 96.77% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.05% | 89.05% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.01% | 91.24% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.80% | 97.79% |
| CHEMBL204 | P00734 | Thrombin | 86.44% | 96.01% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 86.02% | 97.86% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.57% | 95.50% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 84.94% | 92.78% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.88% | 92.88% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.49% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.40% | 96.47% |
| CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 84.37% | 87.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.11% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.04% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.44% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.18% | 92.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.06% | 100.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.74% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.68% | 91.03% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.55% | 97.50% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.29% | 98.46% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.18% | 89.00% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.61% | 80.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.55% | 94.45% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 81.29% | 96.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.19% | 97.14% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.53% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.53% | 100.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.38% | 92.32% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.17% | 95.71% |
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.
| Allium sativum |
| Capsicum annuum |
| Piper ponapense |
| PubChem | 14464372 |
| LOTUS | LTS0227331 |
| wikiData | Q105313081 |