1,7-Bis(3,4-dihydroxyphenyl)heptane-3,5-diyl diacetate
| Internal ID | e8b97ce1-93b2-4319-9401-e2a2925da4d9 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | [(3S,5S)-5-acetyloxy-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC(CCC1=CC(=C(C=C1)O)O)CC(CCC2=CC(=C(C=C2)O)O)OC(=O)C |
| SMILES (Isomeric) | CC(=O)O[C@@H](CCC1=CC(=C(C=C1)O)O)C[C@H](CCC2=CC(=C(C=C2)O)O)OC(=O)C |
| InChI | InChI=1S/C23H28O8/c1-14(24)30-18(7-3-16-5-9-20(26)22(28)11-16)13-19(31-15(2)25)8-4-17-6-10-21(27)23(29)12-17/h5-6,9-12,18-19,26-29H,3-4,7-8,13H2,1-2H3/t18-,19-/m0/s1 |
| InChI Key | BWSFBLYFHGZBRQ-OALUTQOASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H28O8 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 3.70 |
| 1,7-Bis(3,4-dihydroxyphenyl)heptane-3,5-diyl diacetate |
| (3s,5s)-3,5-diacetoxy-1,7-bis(3,4-dihydroxyphenyl)heptane |
| 138870-97-0 |
| 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 | 98.15% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.99% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.89% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.82% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.86% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.98% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.03% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.33% | 86.33% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 85.29% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.46% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.44% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.53% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.78% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.37% | 95.17% |
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.
| Zingiber officinale |
| PubChem | 15118823 |
| LOTUS | LTS0266933 |
| wikiData | Q104947615 |