Melongoside L
| Internal ID | e4c15983-969d-4878-85e7-467a1fdf6511 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[6-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-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-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-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)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)OC2C(C(C(C(O2)CO)OC2C(C(C(C(O2)CO)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)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)OC2C(C(C(C(O2)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C57H94O27/c1-21-8-13-57(73-20-21)22(2)34-29(84-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)75-54-49(83-53-45(72)41(68)47(33(19-61)79-53)81-52-43(70)39(66)36(63)31(17-59)77-52)48(37(64)32(18-60)78-54)82-50-44(71)40(67)46(23(3)74-50)80-51-42(69)38(65)35(62)30(16-58)76-51/h21-54,58-72H,6-20H2,1-5H3 |
| InChI Key | QUIDADXDQQWNCN-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C57H94O27 |
| Molecular Weight | 1211.30 g/mol |
| Exact Mass | 1210.59824772 g/mol |
| Topological Polar Surface Area (TPSA) | 414.00 Ų |
| XlogP | -1.50 |
| DTXSID201099230 |
| 95522-98-8 |
| beta-D-Glucopyranoside, (3beta,5alpha,25R)-spirostan-3-yl O-beta-D-galactopyranosyl-(1-->4)-O-beta-D-glucopyranosyl-(1-->2)-O-[O-beta-D-glucopyranosyl-(1-->4)-6-deoxy-alpha-L-mannopyranosyl-(1-->3)]- |
| 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 | 97.87% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.82% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.50% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.82% | 98.10% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 92.11% | 97.31% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.94% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.72% | 97.93% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.64% | 92.86% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.24% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.67% | 96.61% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 89.15% | 97.86% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.92% | 96.21% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.64% | 96.77% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.47% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.29% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.26% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.02% | 89.05% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.95% | 92.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.85% | 95.58% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.71% | 92.94% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.93% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.90% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.80% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.18% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.15% | 91.24% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 83.98% | 98.99% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.84% | 93.10% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.97% | 97.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.54% | 97.25% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 82.03% | 96.67% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.87% | 97.64% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.81% | 100.00% |
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.
| Solanum melongena |
| PubChem | 131752998 |
| LOTUS | LTS0188248 |
| wikiData | Q105228192 |