2-[4-Hydroxy-6-[4-hydroxy-6-[[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]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | b9ea7bbe-bbd2-43c8-a60d-ac52eff4b1b9 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | 2-[4-hydroxy-6-[4-hydroxy-6-[[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]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-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)OC9C(C(C(C(O9)CO)O)O)O)O)OC1C(C(C(CO1)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)OC9C(C(C(C(O9)CO)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C |
InChI | InChI=1S/C58H96O27/c1-52(2)13-14-57-23-77-58(31(57)15-52)12-8-30-53(3)10-9-33(54(4,22-62)29(53)7-11-55(30,5)56(58,6)16-32(57)64)82-50-45(85-49-42(73)39(70)36(67)26(18-60)79-49)37(68)28(21-76-50)81-51-46(84-47-40(71)34(65)24(63)20-75-47)43(74)44(27(19-61)80-51)83-48-41(72)38(69)35(66)25(17-59)78-48/h24-51,59-74H,7-23H2,1-6H3 |
InChI Key | CLKWJGZDAVWDQK-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C58H96O27 |
Molecular Weight | 1225.40 g/mol |
Exact Mass | 1224.61389778 g/mol |
Topological Polar Surface Area (TPSA) | 425.00 Ų |
XlogP | -2.90 |
There are no found synonyms. |
![2D Structure of 2-[4-Hydroxy-6-[4-hydroxy-6-[[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]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 2D Structure of 2-[4-Hydroxy-6-[4-hydroxy-6-[[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]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/56ef8f30-824a-11ee-bbdf-01b1fc8c5876.jpg)
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 | 93.82% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.38% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.32% | 94.45% |
CHEMBL233 | P35372 | Mu opioid receptor | 91.28% | 97.93% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 90.62% | 95.93% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.24% | 95.89% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.20% | 95.17% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.04% | 96.09% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.34% | 92.98% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.27% | 95.50% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.12% | 94.75% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.32% | 100.00% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 86.72% | 97.86% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.08% | 97.36% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.56% | 91.03% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.26% | 92.88% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.20% | 91.07% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.12% | 92.94% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.04% | 97.53% |
CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 84.95% | 95.52% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.31% | 100.00% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.25% | 96.38% |
CHEMBL1871 | P10275 | Androgen Receptor | 83.79% | 96.43% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.78% | 91.24% |
CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 83.18% | 98.99% |
CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 82.61% | 85.83% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.25% | 96.61% |
CHEMBL2581 | P07339 | Cathepsin D | 81.56% | 98.95% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.21% | 95.58% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.12% | 92.62% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.00% | 95.38% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.94% | 100.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.79% | 94.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.71% | 94.33% |
CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 80.67% | 87.16% |
CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.43% | 95.92% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.19% | 95.36% |
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 |
PubChem | 162888386 |
LOTUS | LTS0225636 |
wikiData | Q104963569 |