1-(3,5-Dimethyl-6-phenylhex-3-enyl)-4-hydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
| Internal ID | 0cab56b9-3104-41ef-9f0f-82e92195d31a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | 1-(3,5-dimethyl-6-phenylhex-3-enyl)-4-hydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H28O9/c1-14(12-15(2)13-16-6-4-3-5-7-16)8-9-21-10-11-22(32-21,19(26)27)23(30,20(28)29)17(31-21)18(24)25/h3-7,12,15,17,30H,8-11,13H2,1-2H3,(H,24,25)(H,26,27)(H,28,29) |
| InChI Key | OGZGHCQBWIVONK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H28O9 |
| Molecular Weight | 448.50 g/mol |
| Exact Mass | 448.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.22 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 1-(3,5-Dimethyl-6-phenylhex-3-enyl)-4-hydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1-35-dimethyl-6-phenylhex-3-enyl-4-hydroxy-28-dioxabicyclo321octane-345-tricarboxylic-acid.jpg "2D Structure of 1-(3,5-Dimethyl-6-phenylhex-3-enyl)-4-hydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7689 | 76.89% |
| Caco-2 | - | 0.7900 | 79.00% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7846 | 78.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8548 | 85.48% |
| OATP1B3 inhibitior | + | 0.8781 | 87.81% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6803 | 68.03% |
| BSEP inhibitior | + | 0.8040 | 80.40% |
| P-glycoprotein inhibitior | - | 0.4755 | 47.55% |
| P-glycoprotein substrate | - | 0.6518 | 65.18% |
| CYP3A4 substrate | + | 0.6054 | 60.54% |
| CYP2C9 substrate | + | 0.6070 | 60.70% |
| CYP2D6 substrate | - | 0.8754 | 87.54% |
| CYP3A4 inhibition | - | 0.8164 | 81.64% |
| CYP2C9 inhibition | - | 0.8163 | 81.63% |
| CYP2C19 inhibition | - | 0.8246 | 82.46% |
| CYP2D6 inhibition | - | 0.9266 | 92.66% |
| CYP1A2 inhibition | - | 0.7926 | 79.26% |
| CYP2C8 inhibition | - | 0.5579 | 55.79% |
| CYP inhibitory promiscuity | - | 0.9315 | 93.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5788 | 57.88% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9395 | 93.95% |
| Skin irritation | - | 0.5539 | 55.39% |
| Skin corrosion | - | 0.9084 | 90.84% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4439 | 44.39% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5397 | 53.97% |
| skin sensitisation | - | 0.8470 | 84.70% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7186 | 71.86% |
| Acute Oral Toxicity (c) | I | 0.4272 | 42.72% |
| Estrogen receptor binding | + | 0.8472 | 84.72% |
| Androgen receptor binding | + | 0.6987 | 69.87% |
| Thyroid receptor binding | + | 0.5714 | 57.14% |
| Glucocorticoid receptor binding | + | 0.7617 | 76.17% |
| Aromatase binding | + | 0.7145 | 71.45% |
| PPAR gamma | + | 0.6008 | 60.08% |
| Honey bee toxicity | - | 0.8649 | 86.49% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9943 | 99.43% |
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 | 98.18% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.00% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.69% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.11% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.57% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.47% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.15% | 95.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.32% | 94.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.65% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.18% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.15% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.14% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.38% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73078296 |
| LOTUS | LTS0211192 |
| wikiData | Q104193357 |