(3,4,5-Trihydroxy-6-oxocyclohexen-1-yl)methyl acetate
| Internal ID | dfa3875f-524f-45d9-bcbe-9cae0eecf384 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H12O6/c1-4(10)15-3-5-2-6(11)8(13)9(14)7(5)12/h2,6,8-9,11,13-14H,3H2,1H3 |
| InChI Key | QNDBYGBRMNCSJX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H12O6 |
| Molecular Weight | 216.19 g/mol |
| Exact Mass | 216.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | -2.00 |
| Atomic LogP (AlogP) | -1.86 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7401 | 74.01% |
| Caco-2 | - | 0.9052 | 90.52% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8580 | 85.80% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.9168 | 91.68% |
| OATP1B3 inhibitior | + | 0.9566 | 95.66% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9088 | 90.88% |
| BSEP inhibitior | - | 0.9185 | 91.85% |
| P-glycoprotein inhibitior | - | 0.9740 | 97.40% |
| P-glycoprotein substrate | - | 0.9512 | 95.12% |
| CYP3A4 substrate | - | 0.5342 | 53.42% |
| CYP2C9 substrate | + | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8942 | 89.42% |
| CYP3A4 inhibition | - | 0.9668 | 96.68% |
| CYP2C9 inhibition | - | 0.6479 | 64.79% |
| CYP2C19 inhibition | - | 0.8587 | 85.87% |
| CYP2D6 inhibition | - | 0.7770 | 77.70% |
| CYP1A2 inhibition | - | 0.7603 | 76.03% |
| CYP2C8 inhibition | - | 0.9366 | 93.66% |
| CYP inhibitory promiscuity | - | 0.8561 | 85.61% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8233 | 82.33% |
| Carcinogenicity (trinary) | Non-required | 0.7651 | 76.51% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.7510 | 75.10% |
| Skin irritation | - | 0.6412 | 64.12% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7922 | 79.22% |
| Micronuclear | - | 0.5926 | 59.26% |
| Hepatotoxicity | - | 0.5791 | 57.91% |
| skin sensitisation | - | 0.7180 | 71.80% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5308 | 53.08% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.7701 | 77.01% |
| Acute Oral Toxicity (c) | III | 0.5623 | 56.23% |
| Estrogen receptor binding | - | 0.8346 | 83.46% |
| Androgen receptor binding | - | 0.7367 | 73.67% |
| Thyroid receptor binding | - | 0.8486 | 84.86% |
| Glucocorticoid receptor binding | - | 0.8499 | 84.99% |
| Aromatase binding | - | 0.8182 | 81.82% |
| PPAR gamma | - | 0.8521 | 85.21% |
| Honey bee toxicity | - | 0.8925 | 89.25% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9614 | 96.14% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.90% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.80% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.77% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.65% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.23% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.01% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72780163 |
| LOTUS | LTS0017797 |
| wikiData | Q104195987 |