1-(4-Acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(4-hydroxy-4,6-dimethyloct-2-enoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
| Internal ID | 6af8aed5-8b0b-4bb0-8249-aae894f84cd8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(4-hydroxy-4,6-dimethyloct-2-enoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid |
| SMILES (Canonical) | CCC(C)CC(C)(C=CC(=O)OC1C(C2(OC(C(C1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)C(C(C)CC3=CC=CC=C3)OC(=O)C)O)O |
| SMILES (Isomeric) | CCC(C)CC(C)(C=CC(=O)OC1C(C2(OC(C(C1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)C(C(C)CC3=CC=CC=C3)OC(=O)C)O)O |
| InChI | InChI=1S/C35H46O15/c1-7-19(2)18-32(6,45)15-14-24(37)48-27-26(38)33(49-28(29(39)40)34(46,30(41)42)35(27,50-33)31(43)44)16-13-20(3)25(47-22(5)36)21(4)17-23-11-9-8-10-12-23/h8-12,14-15,19,21,25-28,38,45-46H,3,7,13,16-18H2,1-2,4-6H3,(H,39,40)(H,41,42)(H,43,44) |
| InChI Key | WQHCHVDBBRDYSB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H46O15 |
| Molecular Weight | 706.70 g/mol |
| Exact Mass | 706.28367076 g/mol |
| Topological Polar Surface Area (TPSA) | 244.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of 1-(4-Acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(4-hydroxy-4,6-dimethyloct-2-enoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c475ff20-85c5-11ee-929a-250a79fc73da.jpg "2D Structure of 1-(4-Acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(4-hydroxy-4,6-dimethyloct-2-enoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.02% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.30% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.61% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.50% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.44% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.34% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.09% | 97.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.76% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.23% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.39% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.27% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.89% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.76% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.38% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.32% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.15% | 91.49% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.03% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.03% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.48% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.38% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.13% | 91.07% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.68% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.08% | 99.17% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.23% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.02% | 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.
| There are no matching plants. |
| PubChem | 163012522 |
| LOTUS | LTS0069896 |
| wikiData | Q104200525 |