2-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 9f31d8ab-89e9-4719-9b1a-dfb67c346286 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1(CCC23COC4(C2C1)CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C |
| SMILES (Isomeric) | CC1(CCC23COC4(C2C1)CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C |
| InChI | InChI=1S/C52H86O22/c1-46(2)13-14-51-22-68-52(29(51)15-46)12-8-28-47(3)10-9-31(48(4,21-55)27(47)7-11-49(28,5)50(52,6)16-30(51)57)72-44-40(74-43-39(65)36(62)33(59)24(17-53)69-43)35(61)26(20-67-44)71-45-41(37(63)34(60)25(18-54)70-45)73-42-38(64)32(58)23(56)19-66-42/h23-45,53-65H,7-22H2,1-6H3 |
| InChI Key | YBYIAPOSRNODNJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H86O22 |
| Molecular Weight | 1063.20 g/mol |
| Exact Mass | 1062.56107437 g/mol |
| Topological Polar Surface Area (TPSA) | 346.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of 2-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/e78a13a0-8612-11ee-b355-c9972884a4ff.jpg "2D Structure of 2-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxan-3-yl]oxy-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.68% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.75% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.38% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.26% | 97.93% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.33% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.76% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.99% | 95.50% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.67% | 92.98% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.54% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.32% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.32% | 100.00% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 86.72% | 97.86% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.71% | 92.94% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.71% | 91.03% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.15% | 97.53% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.07% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.95% | 92.88% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.67% | 96.38% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.60% | 97.36% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.33% | 91.07% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 84.32% | 98.99% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 83.69% | 95.52% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.21% | 91.24% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.21% | 95.17% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 82.47% | 85.83% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.61% | 95.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.56% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.40% | 96.43% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.12% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.71% | 94.33% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 80.66% | 87.16% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.21% | 95.36% |
| CHEMBL3589 | P55263 | Adenosine kinase | 80.07% | 98.05% |
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.
| Cyclamen repandum |
| Lysimachia heterogenea |
| PubChem | 14865462 |
| LOTUS | LTS0036419 |
| wikiData | Q105346116 |