Melongoside G
Internal ID | 2b4588db-3de6-46f6-bac3-bff974e07fd0 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | 2-[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)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-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)O)O)O)OC9C(C(C(C(O9)CO)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)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)OC1 |
InChI | InChI=1S/C45H74O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-41-37(54)35(52)32(49)28(16-46)58-41)38(33(50)29(17-47)59-42)60-40-36(53)34(51)31(48)21(3)56-40/h19-42,46-54H,6-18H2,1-5H3 |
InChI Key | GVSGITAPQDRRJB-UHFFFAOYSA-N |
Popularity | 4 references in papers |
Molecular Formula | C45H74O17 |
Molecular Weight | 887.10 g/mol |
Exact Mass | 886.49260089 g/mol |
Topological Polar Surface Area (TPSA) | 256.00 Ų |
XlogP | 2.20 |
CHEBI:192877 |
DTXSID201107691 |
2-[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)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
94805-86-4 |
beta-D-Glucopyranoside, (3beta,5alpha,25R)-spirostan-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->3)-O-[beta-D-glucopyranosyl-(1-->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 | 98.06% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.92% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.52% | 97.09% |
CHEMBL237 | P41145 | Kappa opioid receptor | 95.18% | 98.10% |
CHEMBL233 | P35372 | Mu opioid receptor | 92.24% | 97.93% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.61% | 100.00% |
CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 90.95% | 97.31% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.53% | 96.21% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.18% | 89.05% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 89.15% | 97.86% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.96% | 95.50% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.53% | 96.61% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.42% | 94.45% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.15% | 92.86% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 87.64% | 95.93% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.40% | 92.50% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.25% | 92.94% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.08% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.19% | 89.00% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.93% | 97.50% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.90% | 95.58% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.87% | 96.77% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.05% | 91.24% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.46% | 95.89% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.18% | 100.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.88% | 97.25% |
CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 82.72% | 96.67% |
CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 82.34% | 98.99% |
CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.97% | 93.10% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.39% | 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.
Solanum melongena |
PubChem | 131752997 |
LOTUS | LTS0099608 |
wikiData | Q105021606 |