1-(5-Benzyl-6-hydroxy-3-methylhex-3-enyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
| Internal ID | 2fa301b1-979b-434b-a8d0-16bc273a69b8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | 1-(5-benzyl-6-hydroxy-3-methylhex-3-enyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H28O12/c1-12(9-14(11-24)10-13-5-3-2-4-6-13)7-8-21-15(25)16(26)23(35-21,20(31)32)22(33,19(29)30)17(34-21)18(27)28/h2-6,9,14-17,24-26,33H,7-8,10-11H2,1H3,(H,27,28)(H,29,30)(H,31,32) |
| InChI Key | WGWJVSIFWNJGMK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H28O12 |
| Molecular Weight | 496.50 g/mol |
| Exact Mass | 496.15807632 g/mol |
| Topological Polar Surface Area (TPSA) | 211.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | -0.87 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 1-(5-Benzyl-6-hydroxy-3-methylhex-3-enyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/501f5d20-8662-11ee-beb6-5126c313d899.jpg "2D Structure of 1-(5-Benzyl-6-hydroxy-3-methylhex-3-enyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6963 | 69.63% |
| Caco-2 | - | 0.8542 | 85.42% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7940 | 79.40% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.8843 | 88.43% |
| OATP1B3 inhibitior | + | 0.9232 | 92.32% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6053 | 60.53% |
| BSEP inhibitior | - | 0.5623 | 56.23% |
| P-glycoprotein inhibitior | - | 0.6044 | 60.44% |
| P-glycoprotein substrate | - | 0.5284 | 52.84% |
| CYP3A4 substrate | + | 0.6047 | 60.47% |
| CYP2C9 substrate | - | 0.5992 | 59.92% |
| CYP2D6 substrate | - | 0.8723 | 87.23% |
| CYP3A4 inhibition | - | 0.8949 | 89.49% |
| CYP2C9 inhibition | - | 0.8277 | 82.77% |
| CYP2C19 inhibition | - | 0.8542 | 85.42% |
| CYP2D6 inhibition | - | 0.9263 | 92.63% |
| CYP1A2 inhibition | - | 0.8367 | 83.67% |
| CYP2C8 inhibition | + | 0.5347 | 53.47% |
| CYP inhibitory promiscuity | - | 0.9311 | 93.11% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6025 | 60.25% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9394 | 93.94% |
| Skin irritation | - | 0.6277 | 62.77% |
| Skin corrosion | - | 0.9292 | 92.92% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5156 | 51.56% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8747 | 87.47% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6551 | 65.51% |
| Acute Oral Toxicity (c) | III | 0.4391 | 43.91% |
| Estrogen receptor binding | + | 0.8350 | 83.50% |
| Androgen receptor binding | + | 0.6921 | 69.21% |
| Thyroid receptor binding | + | 0.5211 | 52.11% |
| Glucocorticoid receptor binding | + | 0.7661 | 76.61% |
| Aromatase binding | + | 0.7112 | 71.12% |
| PPAR gamma | + | 0.6395 | 63.95% |
| Honey bee toxicity | - | 0.8061 | 80.61% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9668 | 96.68% |
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 | 96.99% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.58% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.35% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.82% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.73% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.08% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.13% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.63% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.44% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.81% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.40% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.92% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.01% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85129797 |
| LOTUS | LTS0054376 |
| wikiData | Q104200212 |