(3R)-3,6,8-trihydroxy-3,5,7-trimethyl-4H-isochromen-1-one
| Internal ID | 9a5314a6-1067-40cf-bf67-6fb6308d15c6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (3R)-3,6,8-trihydroxy-3,5,7-trimethyl-4H-isochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O5/c1-5-7-4-12(3,16)17-11(15)8(7)10(14)6(2)9(5)13/h13-14,16H,4H2,1-3H3/t12-/m1/s1 |
| InChI Key | GWCJDGBOQAPHGT-GFCCVEGCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H14O5 |
| Molecular Weight | 238.24 g/mol |
| Exact Mass | 238.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.14 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9105 | 91.05% |
| Caco-2 | + | 0.6241 | 62.41% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5159 | 51.59% |
| OATP2B1 inhibitior | - | 0.8495 | 84.95% |
| OATP1B1 inhibitior | + | 0.8853 | 88.53% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9610 | 96.10% |
| P-glycoprotein inhibitior | - | 0.9404 | 94.04% |
| P-glycoprotein substrate | - | 0.9650 | 96.50% |
| CYP3A4 substrate | + | 0.5360 | 53.60% |
| CYP2C9 substrate | + | 0.6290 | 62.90% |
| CYP2D6 substrate | - | 0.8495 | 84.95% |
| CYP3A4 inhibition | - | 0.6872 | 68.72% |
| CYP2C9 inhibition | - | 0.8948 | 89.48% |
| CYP2C19 inhibition | - | 0.9287 | 92.87% |
| CYP2D6 inhibition | - | 0.8674 | 86.74% |
| CYP1A2 inhibition | + | 0.6030 | 60.30% |
| CYP2C8 inhibition | - | 0.8497 | 84.97% |
| CYP inhibitory promiscuity | - | 0.8890 | 88.90% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6289 | 62.89% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | + | 0.7624 | 76.24% |
| Skin irritation | - | 0.5807 | 58.07% |
| Skin corrosion | - | 0.9047 | 90.47% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6170 | 61.70% |
| Micronuclear | - | 0.5641 | 56.41% |
| Hepatotoxicity | + | 0.5191 | 51.91% |
| skin sensitisation | - | 0.8222 | 82.22% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7000 | 70.00% |
| Acute Oral Toxicity (c) | I | 0.3929 | 39.29% |
| Estrogen receptor binding | + | 0.7145 | 71.45% |
| Androgen receptor binding | - | 0.5368 | 53.68% |
| Thyroid receptor binding | - | 0.5922 | 59.22% |
| Glucocorticoid receptor binding | + | 0.5480 | 54.80% |
| Aromatase binding | - | 0.5187 | 51.87% |
| PPAR gamma | - | 0.5962 | 59.62% |
| Honey bee toxicity | - | 0.9499 | 94.99% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9367 | 93.67% |
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 | 98.34% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.18% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.44% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.12% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.26% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.14% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.40% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.06% | 90.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.96% | 96.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 92449504 |
| LOTUS | LTS0016950 |
| wikiData | Q105022177 |