3,5-Dimethyl-8-hydroxy-7-methoxy-3,4-dihydroisocoumarin
| Internal ID | 6da86dd5-3437-4e2c-9118-529b895abb7c |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (3S)-8-hydroxy-7-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O4/c1-6-4-9(15-3)11(13)10-8(6)5-7(2)16-12(10)14/h4,7,13H,5H2,1-3H3/t7-/m0/s1 |
| InChI Key | LBKKWDZRPZHFNQ-ZETCQYMHSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C12H14O4 |
| Molecular Weight | 222.24 g/mol |
| Exact Mass | 222.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9579 | 95.79% |
| Caco-2 | + | 0.5917 | 59.17% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5698 | 56.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9000 | 90.00% |
| OATP1B3 inhibitior | + | 0.9555 | 95.55% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8902 | 89.02% |
| P-glycoprotein inhibitior | - | 0.9287 | 92.87% |
| P-glycoprotein substrate | - | 0.8841 | 88.41% |
| CYP3A4 substrate | + | 0.5086 | 50.86% |
| CYP2C9 substrate | + | 0.6383 | 63.83% |
| CYP2D6 substrate | - | 0.8234 | 82.34% |
| CYP3A4 inhibition | - | 0.9111 | 91.11% |
| CYP2C9 inhibition | - | 0.9418 | 94.18% |
| CYP2C19 inhibition | - | 0.8704 | 87.04% |
| CYP2D6 inhibition | - | 0.8083 | 80.83% |
| CYP1A2 inhibition | + | 0.8030 | 80.30% |
| CYP2C8 inhibition | - | 0.7891 | 78.91% |
| CYP inhibitory promiscuity | - | 0.8457 | 84.57% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6081 | 60.81% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | + | 0.8467 | 84.67% |
| Skin irritation | - | 0.6988 | 69.88% |
| Skin corrosion | - | 0.9642 | 96.42% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6084 | 60.84% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.7584 | 75.84% |
| skin sensitisation | - | 0.8936 | 89.36% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7601 | 76.01% |
| Acute Oral Toxicity (c) | III | 0.4065 | 40.65% |
| Estrogen receptor binding | - | 0.6781 | 67.81% |
| Androgen receptor binding | - | 0.5800 | 58.00% |
| Thyroid receptor binding | - | 0.5587 | 55.87% |
| Glucocorticoid receptor binding | - | 0.7312 | 73.12% |
| Aromatase binding | - | 0.8940 | 89.40% |
| PPAR gamma | - | 0.5227 | 52.27% |
| Honey bee toxicity | - | 0.9227 | 92.27% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9103 | 91.03% |
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 | 98.52% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.31% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.06% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.82% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.41% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.33% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.80% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.59% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.14% | 98.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.14% | 91.49% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.08% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.55% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.28% | 96.09% |
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 | 92449300 |
| LOTUS | LTS0264061 |
| wikiData | Q105149397 |