7-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-[2-(5-hydroxy-4,8-dimethylnona-3,7-dienoyl)-2-methylcyclopentyl]-6,10-dimethylundeca-1,5,9-trien-3-one
| Internal ID | 2e51c16f-7296-4b9e-9517-0ed7c1b54537 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 7-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-[2-(5-hydroxy-4,8-dimethylnona-3,7-dienoyl)-2-methylcyclopentyl]-6,10-dimethylundeca-1,5,9-trien-3-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC(CC=C(C)C)C(=CCC(=O)C(=C)C3CCCC3(C)C(=O)CC=C(C)C(CC=C(C)C)O)C)C)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC(CC=C(C)C)C(=CCC(=O)C(=C)C3CCCC3(C)C(=O)CC=C(C)C(CC=C(C)C)O)C)C)O)O)O |
| InChI | InChI=1S/C42H66O12/c1-22(2)13-17-30(43)24(5)16-20-33(45)42(10)21-11-12-29(42)26(7)31(44)18-15-25(6)32(19-14-23(3)4)53-40-38(50)36(48)39(28(9)52-40)54-41-37(49)35(47)34(46)27(8)51-41/h13-16,27-30,32,34-41,43,46-50H,7,11-12,17-21H2,1-6,8-10H3 |
| InChI Key | HEWSGOMXOQCVEP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H66O12 |
| Molecular Weight | 763.00 g/mol |
| Exact Mass | 762.45542754 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of 7-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-[2-(5-hydroxy-4,8-dimethylnona-3,7-dienoyl)-2-methylcyclopentyl]-6,10-dimethylundeca-1,5,9-trien-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/d5a331d0-860b-11ee-86ff-1d3223667da5.jpg "2D Structure of 7-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-[2-(5-hydroxy-4,8-dimethylnona-3,7-dienoyl)-2-methylcyclopentyl]-6,10-dimethylundeca-1,5,9-trien-3-one")
| 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 | 98.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.58% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.95% | 97.25% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 93.78% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.55% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.42% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.24% | 89.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.62% | 97.47% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.41% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.27% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.83% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.60% | 91.07% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.56% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.33% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.96% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.60% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.00% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.56% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.17% | 85.14% |
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.
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| There are no matching plants. |
| PubChem | 74000056 |
| LOTUS | LTS0072267 |
| wikiData | Q105027094 |