Melongoside P
| Internal ID | b1ac8bfb-b8e9-4a64-94ed-f8186a34ddff |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[3-hydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-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) | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)C)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O |
| SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)C)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O |
| InChI | InChI=1S/C51H86O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-47-42(64)39(61)35(57)30(17-53)70-47)43(36(58)31(18-54)71-48)72-46-41(63)37(59)33(55)22(3)67-46/h20-48,52-65H,6-19H2,1-5H3 |
| InChI Key | CEWQEUNTBORADC-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C51H86O23 |
| Molecular Weight | 1067.20 g/mol |
| Exact Mass | 1066.55598899 g/mol |
| Topological Polar Surface Area (TPSA) | 366.00 Ų |
| XlogP | -0.40 |
| DTXSID001100156 |
| 98508-45-3 |
| beta-D-Glucopyranoside, (3beta,5alpha,22alpha,25R)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurostan-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 | 98.10% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.54% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.51% | 97.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.44% | 92.86% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.88% | 96.21% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.18% | 98.10% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.68% | 95.93% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 91.23% | 98.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.65% | 94.45% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 90.63% | 92.98% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.42% | 100.00% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 90.37% | 95.36% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.95% | 96.61% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.83% | 89.05% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.31% | 97.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.75% | 95.89% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 87.97% | 98.46% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.34% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.97% | 97.29% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.65% | 93.18% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.45% | 93.56% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 86.15% | 97.31% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 85.67% | 97.86% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.61% | 89.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.99% | 95.58% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.16% | 95.89% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 83.49% | 97.64% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.50% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.22% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.15% | 92.50% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 82.08% | 98.35% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.03% | 92.78% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 81.63% | 96.67% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.59% | 96.77% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.49% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.47% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.39% | 92.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.37% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.31% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.22% | 97.79% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.92% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.08% | 91.24% |
| CHEMBL204 | P00734 | Thrombin | 80.07% | 96.01% |
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 | 131750951 |
| LOTUS | LTS0268638 |
| wikiData | Q104956154 |