7,8-dihydroxy-3,5,7-trimethyl-8,8a-dihydro-1H-isochromen-6-one
| Internal ID | 5437f092-b6ee-44a0-a37e-84acb8c9ddb5 |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | 7,8-dihydroxy-3,5,7-trimethyl-8,8a-dihydro-1H-isochromen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H16O4/c1-6-4-8-7(2)10(13)12(3,15)11(14)9(8)5-16-6/h4,9,11,14-15H,5H2,1-3H3 |
| InChI Key | CGRHRRPYPFDVGZ-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C12H16O4 |
| Molecular Weight | 224.25 g/mol |
| Exact Mass | 224.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.55 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| NCGC00380966-01 |
| 7,8-dihydroxy-3,5,7-trimethyl-8,8a-dihydro-1H-isochromen-6-one |
| NCGC00380966-01_C12H16O4_6H-2-Benzopyran-6-one, 1,7,8,8a-tetrahydro-7,8-dihydroxy-3,5,7-trimethyl-, (7S,8S,8aS)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9658 | 96.58% |
| Caco-2 | - | 0.6327 | 63.27% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7373 | 73.73% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.9481 | 94.81% |
| OATP1B3 inhibitior | + | 0.9588 | 95.88% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8539 | 85.39% |
| P-glycoprotein inhibitior | - | 0.9499 | 94.99% |
| P-glycoprotein substrate | - | 0.9178 | 91.78% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7883 | 78.83% |
| CYP2D6 substrate | - | 0.8637 | 86.37% |
| CYP3A4 inhibition | - | 0.9021 | 90.21% |
| CYP2C9 inhibition | - | 0.7487 | 74.87% |
| CYP2C19 inhibition | - | 0.7450 | 74.50% |
| CYP2D6 inhibition | - | 0.8672 | 86.72% |
| CYP1A2 inhibition | + | 0.5306 | 53.06% |
| CYP2C8 inhibition | - | 0.9724 | 97.24% |
| CYP inhibitory promiscuity | - | 0.8100 | 81.00% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6139 | 61.39% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9448 | 94.48% |
| Skin irritation | - | 0.5953 | 59.53% |
| Skin corrosion | - | 0.9314 | 93.14% |
| Ames mutagenesis | + | 0.6046 | 60.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7815 | 78.15% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4831 | 48.31% |
| Acute Oral Toxicity (c) | III | 0.5540 | 55.40% |
| Estrogen receptor binding | - | 0.7196 | 71.96% |
| Androgen receptor binding | - | 0.5799 | 57.99% |
| Thyroid receptor binding | - | 0.5598 | 55.98% |
| Glucocorticoid receptor binding | - | 0.7405 | 74.05% |
| Aromatase binding | - | 0.8661 | 86.61% |
| PPAR gamma | - | 0.6021 | 60.21% |
| Honey bee toxicity | - | 0.9317 | 93.17% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9085 | 90.85% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.08% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.37% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.95% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.65% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.69% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.90% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.30% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.56% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.18% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.02% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.66% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.61% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75528885 |
| LOTUS | LTS0004942 |
| wikiData | Q103817729 |