2-[2-[4,5-Dihydroxy-6-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 7437e39d-02f6-47b5-af98-5b5b771acccd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[2-[4,5-dihydroxy-6-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)O)OC4CCC5(C(C4(C)C)CCC6(C5CCC78C6(CC(C9(C7CC(CC9)(C)C)CO8)O)C)C)C)CO)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)O)OC4CCC5(C(C4(C)C)CCC6(C5CCC78C6(CC(C9(C7CC(CC9)(C)C)CO8)O)C)C)C)CO)O)O)O)O)O |
| InChI | InChI=1S/C47H78O16/c1-22-30(50)33(53)36(56)39(59-22)63-37-34(54)31(51)23(19-48)60-40(37)61-24-20-57-38(35(55)32(24)52)62-29-11-12-43(6)25(42(29,4)5)9-13-44(7)26(43)10-14-47-27-17-41(2,3)15-16-46(27,21-58-47)28(49)18-45(44,47)8/h22-40,48-56H,9-21H2,1-8H3 |
| InChI Key | HERCSTJVHFDRGB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H78O16 |
| Molecular Weight | 899.10 g/mol |
| Exact Mass | 898.52898640 g/mol |
| Topological Polar Surface Area (TPSA) | 247.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of 2-[2-[4,5-Dihydroxy-6-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/979397d0-8465-11ee-a686-6b12cce092b3.jpg "2D Structure of 2-[2-[4,5-Dihydroxy-6-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.12% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.65% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.36% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.23% | 97.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.33% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.50% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.34% | 94.75% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 88.23% | 97.53% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.12% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.08% | 95.50% |
| CHEMBL3589 | P55263 | Adenosine kinase | 87.87% | 98.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.87% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.47% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.56% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.38% | 96.21% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.99% | 92.98% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.94% | 94.45% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 85.16% | 97.31% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.97% | 97.86% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.70% | 86.33% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 84.49% | 95.36% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.93% | 97.93% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.42% | 91.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.34% | 89.00% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 82.08% | 98.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.88% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.98% | 91.49% |
| CHEMBL3714531 | Q6P988 | Palmitoleoyl-protein carboxylesterase NOTUM | 80.98% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.68% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.56% | 89.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.55% | 90.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.52% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.43% | 95.58% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.13% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.12% | 95.38% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.09% | 91.24% |
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.
| Ardisia japonica |
| PubChem | 163020686 |
| LOTUS | LTS0196243 |
| wikiData | Q105026998 |