(3-Benzoyloxy-1,2,6-trihydroxycyclohexyl)methyl benzoate
| Internal ID | cad6a7f8-bb1e-4097-9e39-72e42e3fbbe6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | (3-benzoyloxy-1,2,6-trihydroxycyclohexyl)methyl benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-10,16-18,22-23,26H,11-13H2 |
| InChI Key | FMJZDBKZLIDNGT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O7 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.32 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4663 | 46.63% |
| Caco-2 | - | 0.8068 | 80.68% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.9211 | 92.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9454 | 94.54% |
| OATP1B3 inhibitior | + | 0.9282 | 92.82% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8042 | 80.42% |
| BSEP inhibitior | - | 0.8039 | 80.39% |
| P-glycoprotein inhibitior | - | 0.6121 | 61.21% |
| P-glycoprotein substrate | - | 0.8043 | 80.43% |
| CYP3A4 substrate | + | 0.5624 | 56.24% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.7882 | 78.82% |
| CYP3A4 inhibition | - | 0.9169 | 91.69% |
| CYP2C9 inhibition | - | 0.7885 | 78.85% |
| CYP2C19 inhibition | - | 0.8037 | 80.37% |
| CYP2D6 inhibition | - | 0.9423 | 94.23% |
| CYP1A2 inhibition | - | 0.9094 | 90.94% |
| CYP2C8 inhibition | + | 0.4934 | 49.34% |
| CYP inhibitory promiscuity | - | 0.9795 | 97.95% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7250 | 72.50% |
| Eye corrosion | - | 0.9952 | 99.52% |
| Eye irritation | - | 0.8503 | 85.03% |
| Skin irritation | - | 0.8385 | 83.85% |
| Skin corrosion | - | 0.9649 | 96.49% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3626 | 36.26% |
| Micronuclear | - | 0.7541 | 75.41% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8853 | 88.53% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5610 | 56.10% |
| Acute Oral Toxicity (c) | III | 0.7460 | 74.60% |
| Estrogen receptor binding | + | 0.7135 | 71.35% |
| Androgen receptor binding | - | 0.5307 | 53.07% |
| Thyroid receptor binding | - | 0.6332 | 63.32% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5812 | 58.12% |
| PPAR gamma | + | 0.5827 | 58.27% |
| Honey bee toxicity | - | 0.9429 | 94.29% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5855 | 58.55% |
| Fish aquatic toxicity | + | 0.9711 | 97.11% |
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 | 97.31% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.91% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.90% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.11% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.82% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.64% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.12% | 97.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.49% | 94.23% |
| CHEMBL5028 | O14672 | ADAM10 | 84.42% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.92% | 95.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.87% | 83.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.82% | 94.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.80% | 99.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.63% | 95.93% |
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| PubChem | 162991980 |
| LOTUS | LTS0102115 |
| wikiData | Q104997886 |