3,6,8-Trihydroxy-3-methyl-3,4-dihydroisocoumarin
| Internal ID | ada69eb5-6eba-451f-a3f1-d4cea1c68621 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 3,6,8-trihydroxy-3-methyl-4H-isochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10O5/c1-10(14)4-5-2-6(11)3-7(12)8(5)9(13)15-10/h2-3,11-12,14H,4H2,1H3 |
| InChI Key | FBRQIYYFGILMJA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H10O5 |
| Molecular Weight | 210.18 g/mol |
| Exact Mass | 210.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.52 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| T64NT8LK2Y |
| UNII-T64NT8LK2Y |
| 51411-15-5 |
| 1H-2-Benzopyran-1-one, 3,4-dihydro-3,6,8-trihydroxy-3-methyl- |
| RefChem:198120 |
| Q27289717 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8916 | 89.16% |
| Caco-2 | + | 0.7313 | 73.13% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5896 | 58.96% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.9062 | 90.62% |
| OATP1B3 inhibitior | + | 0.9650 | 96.50% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9734 | 97.34% |
| P-glycoprotein inhibitior | - | 0.9686 | 96.86% |
| P-glycoprotein substrate | - | 0.9428 | 94.28% |
| CYP3A4 substrate | + | 0.5413 | 54.13% |
| CYP2C9 substrate | + | 0.6290 | 62.90% |
| CYP2D6 substrate | - | 0.8495 | 84.95% |
| CYP3A4 inhibition | + | 0.5324 | 53.24% |
| CYP2C9 inhibition | - | 0.7519 | 75.19% |
| CYP2C19 inhibition | - | 0.8146 | 81.46% |
| CYP2D6 inhibition | - | 0.8311 | 83.11% |
| CYP1A2 inhibition | + | 0.5069 | 50.69% |
| CYP2C8 inhibition | - | 0.7967 | 79.67% |
| CYP inhibitory promiscuity | - | 0.8751 | 87.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5680 | 56.80% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | + | 0.9264 | 92.64% |
| Skin irritation | - | 0.5543 | 55.43% |
| Skin corrosion | - | 0.8897 | 88.97% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7625 | 76.25% |
| Micronuclear | + | 0.6759 | 67.59% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8022 | 80.22% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.8285 | 82.85% |
| Acute Oral Toxicity (c) | III | 0.3975 | 39.75% |
| Estrogen receptor binding | + | 0.7076 | 70.76% |
| Androgen receptor binding | + | 0.5455 | 54.55% |
| Thyroid receptor binding | - | 0.6861 | 68.61% |
| Glucocorticoid receptor binding | + | 0.5570 | 55.70% |
| Aromatase binding | - | 0.4911 | 49.11% |
| PPAR gamma | - | 0.6243 | 62.43% |
| Honey bee toxicity | - | 0.9592 | 95.92% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7605 | 76.05% |
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 | 98.96% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.53% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.67% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.28% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.30% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.77% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.73% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.65% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.66% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.61% | 89.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 83.19% | 96.12% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.58% | 96.09% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.55% | 80.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 86221420 |
| LOTUS | LTS0000213 |
| wikiData | Q27289717 |