(2S,3R,4R,5R,6S)-2-methyl-6-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]oxane-3,4,5-triol
| Internal ID | 23d3fbe9-35e4-4982-8392-ed9f53248978 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-methyl-6-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2(CC(OC34C2C5CCC6C7(CCC(C(C7CCC6(C5(C3)CO4)C)(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)C=C(C)C)C)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@]2(C[C@@H](O[C@]34[C@H]2[C@H]5CC[C@@H]6[C@]7(CC[C@@H](C([C@@H]7CC[C@]6([C@@]5(C3)CO4)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C=C(C)C)C)O)O)O |
| InChI | InChI=1S/C42H68O13/c1-20(2)15-22-16-40(8,55-36-33(49)30(46)28(44)21(3)51-36)34-23-9-10-26-38(6)13-12-27(53-35-32(48)31(47)29(45)24(17-43)52-35)37(4,5)25(38)11-14-39(26,7)41(23)18-42(34,54-22)50-19-41/h15,21-36,43-49H,9-14,16-19H2,1-8H3/t21-,22-,23+,24+,25-,26+,27-,28-,29+,30+,31-,32+,33+,34-,35-,36-,38-,39+,40-,41-,42-/m0/s1 |
| InChI Key | AIQVSZGMSMEENK-QHGMVLSUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H68O13 |
| Molecular Weight | 781.00 g/mol |
| Exact Mass | 780.46599222 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-methyl-6-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/1e9178d0-8575-11ee-8306-c1d921aed0d7.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-methyl-6-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]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 | 97.12% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.62% | 91.11% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 93.52% | 97.34% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.00% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.65% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.15% | 89.05% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 90.68% | 97.53% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.39% | 98.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.22% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.14% | 92.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.03% | 90.17% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 87.79% | 95.92% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.74% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.35% | 95.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.32% | 97.36% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.19% | 91.24% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.73% | 98.75% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 84.44% | 95.36% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.26% | 95.89% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.20% | 97.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.69% | 95.89% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 83.59% | 97.86% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.43% | 86.33% |
| CHEMBL3589 | P55263 | Adenosine kinase | 83.40% | 98.05% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.32% | 99.17% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 83.06% | 98.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.54% | 94.75% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.62% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.86% | 95.93% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.80% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.23% | 100.00% |
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.
| Hovenia dulcis |
| PubChem | 162989466 |
| LOTUS | LTS0127253 |
| wikiData | Q104912929 |