(2R)-1-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,7-dihydroxy-2-methyl-3-(3-methylbut-2-enyl)-3,4-dihydrochromen-8-yl]-2-methylbutan-1-one
| Internal ID | dca8a9eb-ff3c-49c5-8f7a-47dc1e7a9c91 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2R)-1-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,7-dihydroxy-2-methyl-3-(3-methylbut-2-enyl)-3,4-dihydrochromen-8-yl]-2-methylbutan-1-one |
| SMILES (Canonical) | CCC(C)C(=O)C1=C(C=C(C2=C1OC(C(C2)CC=C(C)C)(C)CCC=C(C)CCC=C(C)C)O)O |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)C1=C(C=C(C2=C1O[C@]([C@H](C2)CC=C(C)C)(C)CC/C=C(\C)/CCC=C(C)C)O)O |
| InChI | InChI=1S/C31H46O4/c1-9-23(7)29(34)28-27(33)19-26(32)25-18-24(16-15-21(4)5)31(8,35-30(25)28)17-11-14-22(6)13-10-12-20(2)3/h12,14-15,19,23-24,32-33H,9-11,13,16-18H2,1-8H3/b22-14+/t23-,24+,31-/m1/s1 |
| InChI Key | KNWRSKBHVUABNU-GEPYNVQKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H46O4 |
| Molecular Weight | 482.70 g/mol |
| Exact Mass | 482.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 9.50 |
| There are no found synonyms. |
![2D Structure of (2R)-1-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,7-dihydroxy-2-methyl-3-(3-methylbut-2-enyl)-3,4-dihydrochromen-8-yl]-2-methylbutan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/812f06c0-8713-11ee-8241-1738bc089e27.jpg "2D Structure of (2R)-1-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,7-dihydroxy-2-methyl-3-(3-methylbut-2-enyl)-3,4-dihydrochromen-8-yl]-2-methylbutan-1-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 | 99.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.97% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.84% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.65% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.84% | 94.73% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.22% | 99.35% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.78% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.07% | 90.71% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.57% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.14% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.58% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.65% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.11% | 99.17% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.02% | 97.93% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.81% | 89.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.25% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.09% | 97.50% |
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.
| Hypericum prolificum |
| PubChem | 163009636 |
| LOTUS | LTS0090165 |
| wikiData | Q105143637 |