Melongoside O
Internal ID | c21ae1d6-372c-4ad3-b711-9ad4e23bb4ba |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | 2-[4-[16-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O |
SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O |
InChI | InChI=1S/C45H74O19/c1-19(18-58-40-36(54)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-38(56)39(33(51)29(17-48)62-42)63-41-37(55)35(53)32(50)28(16-47)61-41/h5,19-20,22-42,46-57H,6-18H2,1-4H3 |
InChI Key | BEYZWBAAOITTJU-UHFFFAOYSA-N |
Popularity | 4 references in papers |
Molecular Formula | C45H74O19 |
Molecular Weight | 919.10 g/mol |
Exact Mass | 918.48243013 g/mol |
Topological Polar Surface Area (TPSA) | 307.00 Ų |
XlogP | -0.10 |
CHEBI:189945 |
2-[4-[16-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
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 | 98.77% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.43% | 91.11% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 97.21% | 95.93% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.90% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.62% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.70% | 100.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.45% | 97.25% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.02% | 93.56% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.34% | 95.89% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.00% | 95.89% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.77% | 89.05% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.86% | 89.00% |
CHEMBL2581 | P07339 | Cathepsin D | 87.15% | 98.95% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.83% | 92.86% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.32% | 86.33% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.83% | 93.18% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.48% | 94.08% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.42% | 100.00% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.20% | 94.23% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 83.56% | 97.79% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.22% | 96.61% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.84% | 92.50% |
CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 82.27% | 87.38% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 82.18% | 98.35% |
CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.06% | 98.46% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.22% | 100.00% |
CHEMBL237 | P41145 | Kappa opioid receptor | 80.09% | 98.10% |
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 | 131750948 |
LOTUS | LTS0043774 |
wikiData | Q104933791 |