2-[[4-[16-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[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]icosan-6-yl]-2-methylbutoxy]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 476243ea-0d71-4a4e-8ae6-a583dbb0caca |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[[4-[16-[4,5-dihydroxy-6-(hydroxymethyl)-3-[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]icosan-6-yl]-2-methylbutoxy]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC1(CCC(C)COCC8C(C(C(C(O8)CO)O)O)O)O |
| SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC1(CCC(C)COCC8C(C(C(C(O8)CO)O)O)O)O |
| InChI | InChI=1S/C46H78O19/c1-20(18-59-19-31-36(53)37(54)33(50)28(15-47)61-31)7-12-46(58)21(2)32-27(65-46)14-26-24-6-5-22-13-23(8-10-44(22,3)25(24)9-11-45(26,32)4)60-43-41(39(56)35(52)30(17-49)63-43)64-42-40(57)38(55)34(51)29(16-48)62-42/h20-43,47-58H,5-19H2,1-4H3 |
| InChI Key | WRQVJUJOYQWFDD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H78O19 |
| Molecular Weight | 935.10 g/mol |
| Exact Mass | 934.51373025 g/mol |
| Topological Polar Surface Area (TPSA) | 307.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of 2-[[4-[16-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[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]icosan-6-yl]-2-methylbutoxy]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/c83e5cb0-8345-11ee-bd36-7f1d5a14a48a.jpg "2D Structure of 2-[[4-[16-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[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]icosan-6-yl]-2-methylbutoxy]methyl]-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 | 98.21% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.70% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.52% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.96% | 95.93% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.57% | 92.86% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.23% | 98.10% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 94.15% | 98.05% |
| CHEMBL233 | P35372 | Mu opioid receptor | 93.81% | 97.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.67% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.34% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.11% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.00% | 96.21% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 92.69% | 97.64% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.49% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.43% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.08% | 95.58% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 88.62% | 95.36% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.37% | 89.05% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.97% | 97.29% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.08% | 93.18% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.28% | 96.47% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.22% | 96.38% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 86.15% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.08% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.42% | 90.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.18% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.70% | 95.89% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 84.48% | 98.35% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.23% | 96.43% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.16% | 100.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.13% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.70% | 93.56% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 83.56% | 97.86% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.05% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.98% | 93.04% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 82.97% | 97.31% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.30% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.21% | 95.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.07% | 91.03% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.93% | 98.46% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.51% | 100.00% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 81.46% | 92.50% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.22% | 92.32% |
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 | 163062824 |
| LOTUS | LTS0211638 |
| wikiData | Q105311527 |