Sativoside R2
| Internal ID | e9b7efa7-2208-4900-8e83-c1908332300f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(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-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C)OC1 |
| SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C56H92O27/c1-21-7-12-56(73-19-21)22(2)34-29(83-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)74-50-43(70)40(67)45(33(18-60)78-50)79-53-48(47(38(65)32(17-59)77-53)81-49-41(68)35(62)28(61)20-72-49)82-52-44(71)46(37(64)31(16-58)76-52)80-51-42(69)39(66)36(63)30(15-57)75-51/h21-53,57-71H,5-20H2,1-4H3 |
| InChI Key | QERHBVOJJKVACB-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C56H92O27 |
| Molecular Weight | 1197.30 g/mol |
| Exact Mass | 1196.58259765 g/mol |
| Topological Polar Surface Area (TPSA) | 414.00 Ų |
| XlogP | -2.00 |
| DTXSID401099717 |
| 126643-24-1 |
| beta-D-Galactopyranoside, (3beta,5alpha,25R)-spirostan-3-yl O-beta-D-glucopyranosyl-(1-->3)-O-beta-D-glucopyranosyl-(1-->2)-O-[beta-D-xylopyranosyl-(1-->3)]-O-beta-D-glucopyranosyl-(1-->4)- |
| 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 | 98.35% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.18% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.96% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 95.96% | 97.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.61% | 98.10% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.60% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.07% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.49% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.02% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.67% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.47% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.30% | 96.77% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.33% | 95.58% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 89.01% | 97.86% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.82% | 92.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.64% | 92.86% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.71% | 91.24% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.65% | 92.94% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.31% | 89.05% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.59% | 96.21% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.51% | 97.29% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.97% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.74% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.71% | 95.89% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 82.61% | 98.99% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.58% | 97.64% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.20% | 93.10% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.90% | 80.33% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 81.86% | 97.31% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.25% | 100.00% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 81.17% | 96.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.59% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.26% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.24% | 96.38% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.08% | 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.
| Allium sativum |
| Cestrum diurnum |
| PubChem | 3474285 |
| LOTUS | LTS0169868 |
| wikiData | Q105219348 |