(4,5-Dibenzoyloxy-5,6-dihydroxycyclohex-2-en-1-yl) benzoate
| Internal ID | d042660e-c87c-4972-b55c-2bf98917fc1c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | (4,5-dibenzoyloxy-5,6-dihydroxycyclohex-2-en-1-yl) benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H22O8/c28-23-21(33-24(29)18-10-4-1-5-11-18)16-17-22(34-25(30)19-12-6-2-7-13-19)27(23,32)35-26(31)20-14-8-3-9-15-20/h1-17,21-23,28,32H |
| InChI Key | RAZWQDHIWXUGNM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H22O8 |
| Molecular Weight | 474.50 g/mol |
| Exact Mass | 474.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 2.91 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8508 | 85.08% |
| Caco-2 | - | 0.8153 | 81.53% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8449 | 84.49% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.9424 | 94.24% |
| OATP1B3 inhibitior | + | 0.9568 | 95.68% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6006 | 60.06% |
| P-glycoprotein inhibitior | + | 0.6494 | 64.94% |
| P-glycoprotein substrate | - | 0.8758 | 87.58% |
| CYP3A4 substrate | - | 0.5143 | 51.43% |
| CYP2C9 substrate | - | 0.5981 | 59.81% |
| CYP2D6 substrate | - | 0.8207 | 82.07% |
| CYP3A4 inhibition | - | 0.9010 | 90.10% |
| CYP2C9 inhibition | - | 0.8176 | 81.76% |
| CYP2C19 inhibition | - | 0.9013 | 90.13% |
| CYP2D6 inhibition | - | 0.9451 | 94.51% |
| CYP1A2 inhibition | - | 0.8874 | 88.74% |
| CYP2C8 inhibition | - | 0.6120 | 61.20% |
| CYP inhibitory promiscuity | - | 0.9182 | 91.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7341 | 73.41% |
| Carcinogenicity (trinary) | Non-required | 0.5740 | 57.40% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.6214 | 62.14% |
| Skin irritation | - | 0.6672 | 66.72% |
| Skin corrosion | - | 0.9538 | 95.38% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7223 | 72.23% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5343 | 53.43% |
| skin sensitisation | - | 0.5598 | 55.98% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5450 | 54.50% |
| Acute Oral Toxicity (c) | III | 0.6013 | 60.13% |
| Estrogen receptor binding | + | 0.6640 | 66.40% |
| Androgen receptor binding | - | 0.5084 | 50.84% |
| Thyroid receptor binding | + | 0.5409 | 54.09% |
| Glucocorticoid receptor binding | - | 0.4752 | 47.52% |
| Aromatase binding | - | 0.6431 | 64.31% |
| PPAR gamma | + | 0.6436 | 64.36% |
| Honey bee toxicity | - | 0.7822 | 78.22% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5355 | 53.55% |
| Fish aquatic toxicity | + | 0.9935 | 99.35% |
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 |
|---|---|---|---|---|
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 97.00% | 94.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.92% | 90.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 94.05% | 94.08% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 93.46% | 94.23% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 91.67% | 94.97% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.99% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.32% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.41% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.35% | 91.11% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 86.99% | 97.53% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.22% | 83.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.66% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.75% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.43% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162983948 |
| LOTUS | LTS0171060 |
| wikiData | Q105232993 |