Cantalasaponin 3
| Internal ID | 89a1d61f-83bd-4aae-86fd-4d319befb5f6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 5-[4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4-tetrol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(C(C9OC2C(C(C(C(O2)CO)O)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(CO8)O)O)O)O)OC9C(C(C(C(C9OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C50H82O22/c1-19-7-12-50(65-17-19)20(2)30-27(72-50)14-25-23-6-5-21-13-22(8-10-48(21,3)24(23)9-11-49(25,30)4)66-47-44(40(63)41(29(16-52)68-47)70-45-38(61)31(54)26(53)18-64-45)69-42-36(59)34(57)35(58)37(60)43(42)71-46-39(62)33(56)32(55)28(15-51)67-46/h19-47,51-63H,5-18H2,1-4H3 |
| InChI Key | FYOUZAVGEYRIAZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C50H82O22 |
| Molecular Weight | 1035.20 g/mol |
| Exact Mass | 1034.52977424 g/mol |
| Topological Polar Surface Area (TPSA) | 346.00 Ų |
| XlogP | -1.50 |
| 103735-23-5 |
| Cantalasaponin-3 |
| DTXSID80908570 |
| 5-[4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4-tetrol |
| spirostan-3-yl 2-O-[2-(hexopyranosyloxy)-3,4,5,6-tetrahydroxycyclohexyl]-4-O-pentopyranosylhexopyranoside |
| 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 | 98.34% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.46% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 95.53% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.31% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.55% | 98.10% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.71% | 96.61% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.06% | 89.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.74% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.02% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.95% | 96.77% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.71% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.40% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.53% | 97.25% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 89.27% | 97.86% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.86% | 96.21% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.73% | 92.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.31% | 95.93% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.27% | 92.86% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.56% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.16% | 100.00% |
| CHEMBL204 | P00734 | Thrombin | 85.06% | 96.01% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.79% | 92.94% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.58% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.43% | 95.89% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.74% | 97.29% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.06% | 93.10% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.74% | 80.33% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.71% | 95.36% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.30% | 89.00% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 81.28% | 96.67% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.25% | 100.00% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.24% | 99.17% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 81.03% | 97.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.89% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.85% | 97.79% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.19% | 96.38% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.04% | 98.99% |
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.
| Solanum nigrescens |
| PubChem | 175951 |
| LOTUS | LTS0023465 |
| wikiData | Q82877990 |