1-(5-Benzyl-4,6-dihydroxy-3-methylidenehexyl)-6-(4,6-dimethylocta-2,4-dienoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
| Internal ID | 43e7ddbc-e0e6-4b68-a3bb-b970bec90bf2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | 1-(5-benzyl-4,6-dihydroxy-3-methylidenehexyl)-6-(4,6-dimethylocta-2,4-dienoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H42O14/c1-5-18(2)15-19(3)11-12-23(35)45-26-25(37)31(14-13-20(4)24(36)22(17-34)16-21-9-7-6-8-10-21)46-27(28(38)39)32(44,29(40)41)33(26,47-31)30(42)43/h6-12,15,18,22,24-27,34,36-37,44H,4-5,13-14,16-17H2,1-3H3,(H,38,39)(H,40,41)(H,42,43) |
| InChI Key | OQXCQYWTQWKHCY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H42O14 |
| Molecular Weight | 662.70 g/mol |
| Exact Mass | 662.25745601 g/mol |
| Topological Polar Surface Area (TPSA) | 238.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 1.21 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of 1-(5-Benzyl-4,6-dihydroxy-3-methylidenehexyl)-6-(4,6-dimethylocta-2,4-dienoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d0b218e0-8119-11ee-86a1-efcb0efc0b64.jpg "2D Structure of 1-(5-Benzyl-4,6-dihydroxy-3-methylidenehexyl)-6-(4,6-dimethylocta-2,4-dienoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6676 | 66.76% |
| Caco-2 | - | 0.8712 | 87.12% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.9000 | 90.00% |
| Subcellular localzation | Mitochondria | 0.7463 | 74.63% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8370 | 83.70% |
| OATP1B3 inhibitior | + | 0.8223 | 82.23% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.5594 | 55.94% |
| P-glycoprotein inhibitior | + | 0.7027 | 70.27% |
| P-glycoprotein substrate | + | 0.6484 | 64.84% |
| CYP3A4 substrate | + | 0.6853 | 68.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8845 | 88.45% |
| CYP3A4 inhibition | - | 0.5523 | 55.23% |
| CYP2C9 inhibition | - | 0.6943 | 69.43% |
| CYP2C19 inhibition | - | 0.7611 | 76.11% |
| CYP2D6 inhibition | - | 0.9246 | 92.46% |
| CYP1A2 inhibition | - | 0.8092 | 80.92% |
| CYP2C8 inhibition | + | 0.7979 | 79.79% |
| CYP inhibitory promiscuity | - | 0.8091 | 80.91% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6114 | 61.14% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9175 | 91.75% |
| Skin irritation | - | 0.6362 | 63.62% |
| Skin corrosion | - | 0.9365 | 93.65% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4826 | 48.26% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8626 | 86.26% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8161 | 81.61% |
| Acute Oral Toxicity (c) | III | 0.5079 | 50.79% |
| Estrogen receptor binding | + | 0.8025 | 80.25% |
| Androgen receptor binding | + | 0.7304 | 73.04% |
| Thyroid receptor binding | + | 0.5840 | 58.40% |
| Glucocorticoid receptor binding | + | 0.7272 | 72.72% |
| Aromatase binding | + | 0.6370 | 63.70% |
| PPAR gamma | + | 0.7186 | 71.86% |
| Honey bee toxicity | - | 0.6940 | 69.40% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9833 | 98.33% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.50% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.02% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.51% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 94.99% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.38% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.83% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.69% | 99.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.52% | 94.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.38% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.43% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.78% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.75% | 97.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.62% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.29% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.92% | 92.62% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.49% | 94.97% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.52% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.55% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.24% | 89.00% |
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 | 162909848 |
| LOTUS | LTS0218250 |
| wikiData | Q104193648 |