7-Hydroxy-6-(1,4,4-trimethyl-2-cyclohexen-1-yl)-2H-1-benzopyran-2-one
| Internal ID | 4cbb1d44-0915-4eb7-b0ec-de4e1b748f73 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins |
| IUPAC Name | 7-hydroxy-6-(1,4,4-trimethylcyclohex-2-en-1-yl)chromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H20O3/c1-17(2)6-8-18(3,9-7-17)13-10-12-4-5-16(20)21-15(12)11-14(13)19/h4-6,8,10-11,19H,7,9H2,1-3H3 |
| InChI Key | TZIJCRYUQXPGEI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H20O3 |
| Molecular Weight | 284.30 g/mol |
| Exact Mass | 284.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| NoName_1462 |
| DTXSID00902237 |
| 7-Hydroxy-6-(1,4,4-trimethyl-2-cyclohexen-1-yl)-2H-1-benzopyran-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9912 | 99.12% |
| Caco-2 | + | 0.7351 | 73.51% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7537 | 75.37% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.8930 | 89.30% |
| OATP1B3 inhibitior | + | 0.9711 | 97.11% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7203 | 72.03% |
| P-glycoprotein inhibitior | - | 0.7654 | 76.54% |
| P-glycoprotein substrate | - | 0.8349 | 83.49% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5914 | 59.14% |
| CYP2D6 substrate | - | 0.8338 | 83.38% |
| CYP3A4 inhibition | - | 0.8397 | 83.97% |
| CYP2C9 inhibition | + | 0.5103 | 51.03% |
| CYP2C19 inhibition | - | 0.5444 | 54.44% |
| CYP2D6 inhibition | - | 0.8746 | 87.46% |
| CYP1A2 inhibition | + | 0.5380 | 53.80% |
| CYP2C8 inhibition | - | 0.8440 | 84.40% |
| CYP inhibitory promiscuity | - | 0.6822 | 68.22% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5650 | 56.50% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.6702 | 67.02% |
| Skin irritation | - | 0.6565 | 65.65% |
| Skin corrosion | - | 0.9218 | 92.18% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7965 | 79.65% |
| Micronuclear | - | 0.7141 | 71.41% |
| Hepatotoxicity | - | 0.5217 | 52.17% |
| skin sensitisation | - | 0.8110 | 81.10% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5663 | 56.63% |
| Acute Oral Toxicity (c) | III | 0.4530 | 45.30% |
| Estrogen receptor binding | + | 0.8666 | 86.66% |
| Androgen receptor binding | + | 0.6460 | 64.60% |
| Thyroid receptor binding | + | 0.7588 | 75.88% |
| Glucocorticoid receptor binding | + | 0.8048 | 80.48% |
| Aromatase binding | + | 0.8589 | 85.89% |
| PPAR gamma | + | 0.7399 | 73.99% |
| Honey bee toxicity | - | 0.9450 | 94.50% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 | 98.69% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.05% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.77% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.55% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.44% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.42% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.22% | 90.71% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.84% | 85.30% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.46% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.08% | 99.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.28% | 85.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.65% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71438144 |
| LOTUS | LTS0253822 |
| wikiData | Q105268198 |