3-Hydroxy-5,6-dimethoxy-2-methylcyclohepta-2,4,6-trien-1-one
| Internal ID | 757ca059-9a8b-443c-be83-b948ad6ce8f9 |
| Taxonomy | Hydrocarbon derivatives > Tropones |
| IUPAC Name | 3-hydroxy-5,6-dimethoxy-2-methylcyclohepta-2,4,6-trien-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12O4/c1-6-7(11)4-9(13-2)10(14-3)5-8(6)12/h4-5,11H,1-3H3 |
| InChI Key | MXIXIYXASNOPJX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H12O4 |
| Molecular Weight | 196.20 g/mol |
| Exact Mass | 196.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9836 | 98.36% |
| Caco-2 | + | 0.8549 | 85.49% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.8119 | 81.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9313 | 93.13% |
| OATP1B3 inhibitior | + | 0.9606 | 96.06% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8694 | 86.94% |
| P-glycoprotein inhibitior | - | 0.9412 | 94.12% |
| P-glycoprotein substrate | - | 0.9761 | 97.61% |
| CYP3A4 substrate | - | 0.6338 | 63.38% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.8112 | 81.12% |
| CYP3A4 inhibition | - | 0.8257 | 82.57% |
| CYP2C9 inhibition | - | 0.9896 | 98.96% |
| CYP2C19 inhibition | - | 0.7593 | 75.93% |
| CYP2D6 inhibition | - | 0.9273 | 92.73% |
| CYP1A2 inhibition | - | 0.8037 | 80.37% |
| CYP2C8 inhibition | - | 0.9257 | 92.57% |
| CYP inhibitory promiscuity | - | 0.9121 | 91.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7334 | 73.34% |
| Carcinogenicity (trinary) | Non-required | 0.6657 | 66.57% |
| Eye corrosion | + | 0.5542 | 55.42% |
| Eye irritation | + | 0.9874 | 98.74% |
| Skin irritation | - | 0.5248 | 52.48% |
| Skin corrosion | - | 0.8040 | 80.40% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6534 | 65.34% |
| Micronuclear | - | 0.5667 | 56.67% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7871 | 78.71% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5084 | 50.84% |
| Acute Oral Toxicity (c) | III | 0.5212 | 52.12% |
| Estrogen receptor binding | - | 0.6038 | 60.38% |
| Androgen receptor binding | - | 0.7264 | 72.64% |
| Thyroid receptor binding | - | 0.6159 | 61.59% |
| Glucocorticoid receptor binding | - | 0.8524 | 85.24% |
| Aromatase binding | - | 0.7986 | 79.86% |
| PPAR gamma | - | 0.7595 | 75.95% |
| Honey bee toxicity | - | 0.9404 | 94.04% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.7536 | 75.36% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.61% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.28% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.23% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.51% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.24% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.95% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.25% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.90% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.27% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.19% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.01% | 99.17% |
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 | 90876380 |
| LOTUS | LTS0054576 |
| wikiData | Q105174191 |