3-Amino-4,5,6-trihydroxy-2-methoxy-5-methylcyclohex-2-en-1-one
| Internal ID | ae433954-fbb8-4923-9356-059c6578d695 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 3-amino-4,5,6-trihydroxy-2-methoxy-5-methylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H13NO5/c1-8(13)6(11)3(9)5(14-2)4(10)7(8)12/h6-7,11-13H,9H2,1-2H3 |
| InChI Key | BYJOXMZXXVYXJJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H13NO5 |
| Molecular Weight | 203.19 g/mol |
| Exact Mass | 203.07937252 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | -2.14 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8084 | 80.84% |
| Caco-2 | - | 0.8989 | 89.89% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4895 | 48.95% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.9519 | 95.19% |
| OATP1B3 inhibitior | + | 0.9615 | 96.15% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9838 | 98.38% |
| BSEP inhibitior | - | 0.9088 | 90.88% |
| P-glycoprotein inhibitior | - | 0.9513 | 95.13% |
| P-glycoprotein substrate | - | 0.9218 | 92.18% |
| CYP3A4 substrate | - | 0.5315 | 53.15% |
| CYP2C9 substrate | - | 0.7940 | 79.40% |
| CYP2D6 substrate | - | 0.8433 | 84.33% |
| CYP3A4 inhibition | - | 0.8815 | 88.15% |
| CYP2C9 inhibition | - | 0.8828 | 88.28% |
| CYP2C19 inhibition | - | 0.7994 | 79.94% |
| CYP2D6 inhibition | - | 0.9191 | 91.91% |
| CYP1A2 inhibition | - | 0.8184 | 81.84% |
| CYP2C8 inhibition | - | 0.9697 | 96.97% |
| CYP inhibitory promiscuity | - | 0.8441 | 84.41% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8023 | 80.23% |
| Carcinogenicity (trinary) | Non-required | 0.5947 | 59.47% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.6566 | 65.66% |
| Skin irritation | - | 0.7964 | 79.64% |
| Skin corrosion | - | 0.9437 | 94.37% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7294 | 72.94% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6618 | 66.18% |
| skin sensitisation | - | 0.7981 | 79.81% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.5980 | 59.80% |
| Acute Oral Toxicity (c) | III | 0.6256 | 62.56% |
| Estrogen receptor binding | - | 0.7332 | 73.32% |
| Androgen receptor binding | - | 0.6444 | 64.44% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.6866 | 68.66% |
| Aromatase binding | - | 0.8348 | 83.48% |
| PPAR gamma | + | 0.5658 | 56.58% |
| Honey bee toxicity | - | 0.8763 | 87.63% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.6487 | 64.87% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.83% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.91% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.46% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.53% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.35% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.16% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.21% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163021746 |
| LOTUS | LTS0036164 |
| wikiData | Q103817130 |