2-Propenoic acid, 3-[4-[(3,7-dimethyl-2,6-octadienyl)oxy]-2-hydroxyphenyl]-, 1-(1-hydroxy-1-methylethyl)-4-methyl-6-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-4-hexenyl ester, [R-(E,E,E)]-
| Internal ID | a634a581-19cd-4b90-85f8-e1db6339ea14 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(E,3R)-2-hydroxy-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyoct-6-en-3-yl] (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-hydroxyphenyl]prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H46O8/c1-26(2)8-7-9-27(3)20-22-43-31-15-11-29(33(39)24-31)13-18-37(41)46-35(38(5,6)42)17-10-28(4)21-23-44-32-16-12-30-14-19-36(40)45-34(30)25-32/h8,11-16,18-21,24-25,35,39,42H,7,9-10,17,22-23H2,1-6H3/b18-13+,27-20+,28-21+/t35-/m1/s1 |
| InChI Key | GHUBHRMKAZWBIH-VQUQWTRESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H46O8 |
| Molecular Weight | 630.80 g/mol |
| Exact Mass | 630.31926842 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 8.60 |
| 142628-36-2 |
| 2-Propenoic acid, 3-[4-[(3,7-dimethyl-2,6-octadienyl)oxy]-2-hydroxyphenyl]-, 1-(1-hydroxy-1-methylethyl)-4-methyl-6-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-4-hexenyl ester, [R-(E,E,E)]- |
![2D Structure of 2-Propenoic acid, 3-[4-[(3,7-dimethyl-2,6-octadienyl)oxy]-2-hydroxyphenyl]-, 1-(1-hydroxy-1-methylethyl)-4-methyl-6-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-4-hexenyl ester, [R-(E,E,E)]-](https://plantaedb.com/storage/docs/compounds/2023/11/b5fa6fd0-876b-11ee-b00a-59ebb364769d.jpg "2D Structure of 2-Propenoic acid, 3-[4-[(3,7-dimethyl-2,6-octadienyl)oxy]-2-hydroxyphenyl]-, 1-(1-hydroxy-1-methylethyl)-4-methyl-6-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-4-hexenyl ester, [R-(E,E,E)]-")
| 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% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 99.22% | 92.51% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.00% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.70% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.53% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.69% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.96% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.19% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.10% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.12% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.08% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.28% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.15% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.77% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.09% | 92.08% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 83.31% | 80.78% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.82% | 90.71% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.91% | 95.71% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.88% | 94.97% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.70% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.17% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.05% | 98.75% |
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 | 101630957 |
| LOTUS | LTS0109597 |
| wikiData | Q105008728 |