6,8-Dihydroxy-1-methylisochroman-3-one
| Internal ID | 41429730-0f61-4057-b351-ff7888d336a9 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 6,8-dihydroxy-1-methyl-1,4-dihydroisochromen-3-one |
| SMILES (Canonical) | CC1C2=C(CC(=O)O1)C=C(C=C2O)O |
| SMILES (Isomeric) | CC1C2=C(CC(=O)O1)C=C(C=C2O)O |
| InChI | InChI=1S/C10H10O4/c1-5-10-6(3-9(13)14-5)2-7(11)4-8(10)12/h2,4-5,11-12H,3H2,1H3 |
| InChI Key | AIJQFRIMFUSUEZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H10O4 |
| Molecular Weight | 194.18 g/mol |
| Exact Mass | 194.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.26 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| SCHEMBL8484836 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9029 | 90.29% |
| Caco-2 | + | 0.6751 | 67.51% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6677 | 66.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9224 | 92.24% |
| OATP1B3 inhibitior | + | 0.9716 | 97.16% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9695 | 96.95% |
| P-glycoprotein inhibitior | - | 0.9806 | 98.06% |
| P-glycoprotein substrate | - | 0.9515 | 95.15% |
| CYP3A4 substrate | - | 0.5549 | 55.49% |
| CYP2C9 substrate | - | 0.5814 | 58.14% |
| CYP2D6 substrate | - | 0.7757 | 77.57% |
| CYP3A4 inhibition | + | 0.6355 | 63.55% |
| CYP2C9 inhibition | + | 0.5718 | 57.18% |
| CYP2C19 inhibition | - | 0.7045 | 70.45% |
| CYP2D6 inhibition | - | 0.8595 | 85.95% |
| CYP1A2 inhibition | + | 0.7418 | 74.18% |
| CYP2C8 inhibition | - | 0.8562 | 85.62% |
| CYP inhibitory promiscuity | - | 0.6479 | 64.79% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5848 | 58.48% |
| Eye corrosion | - | 0.9785 | 97.85% |
| Eye irritation | + | 0.9832 | 98.32% |
| Skin irritation | - | 0.5350 | 53.50% |
| Skin corrosion | - | 0.9122 | 91.22% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5962 | 59.62% |
| Micronuclear | + | 0.7059 | 70.59% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7953 | 79.53% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.5998 | 59.98% |
| Acute Oral Toxicity (c) | III | 0.4099 | 40.99% |
| Estrogen receptor binding | - | 0.5558 | 55.58% |
| Androgen receptor binding | - | 0.6246 | 62.46% |
| Thyroid receptor binding | - | 0.8158 | 81.58% |
| Glucocorticoid receptor binding | - | 0.4710 | 47.10% |
| Aromatase binding | - | 0.6526 | 65.26% |
| PPAR gamma | - | 0.6355 | 63.55% |
| Honey bee toxicity | - | 0.9337 | 93.37% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.6986 | 69.86% |
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 | 97.29% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.54% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.44% | 91.49% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.39% | 96.12% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.24% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.97% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.05% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.56% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.52% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.52% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.45% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.64% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.63% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.54% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.94% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15470977 |
| LOTUS | LTS0033808 |
| wikiData | Q75058400 |