(3r,4s)-3,4-Dihydro-8-hydroxy-4-methoxy-3-methylisocoumarin
| Internal ID | 8e8cf997-7dff-4afb-a32c-6f6faec9faea |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (3R,4S)-8-hydroxy-4-methoxy-3-methyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12O4/c1-6-10(14-2)7-4-3-5-8(12)9(7)11(13)15-6/h3-6,10,12H,1-2H3/t6-,10-/m1/s1 |
| InChI Key | QPZRBNZLAHWNFI-LHLIQPBNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H12O4 |
| Molecular Weight | 208.21 g/mol |
| Exact Mass | 208.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (3R,4S)-8-hydroxy-4-methoxy-3-methyl-3,4-dihydroisochromen-1-one |
| RefChem:69299 |
| (3S,4R)-8-hydroxy-4-methoxy-3-methyl-3,4-dihydroisochromen-1-one |
| CHEBI:207700 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9675 | 96.75% |
| Caco-2 | + | 0.5915 | 59.15% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6686 | 66.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8902 | 89.02% |
| OATP1B3 inhibitior | + | 0.9780 | 97.80% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9591 | 95.91% |
| P-glycoprotein inhibitior | - | 0.9344 | 93.44% |
| P-glycoprotein substrate | - | 0.9329 | 93.29% |
| CYP3A4 substrate | + | 0.5121 | 51.21% |
| CYP2C9 substrate | - | 0.5660 | 56.60% |
| CYP2D6 substrate | - | 0.8688 | 86.88% |
| CYP3A4 inhibition | - | 0.7395 | 73.95% |
| CYP2C9 inhibition | - | 0.9291 | 92.91% |
| CYP2C19 inhibition | - | 0.7830 | 78.30% |
| CYP2D6 inhibition | - | 0.8714 | 87.14% |
| CYP1A2 inhibition | + | 0.8253 | 82.53% |
| CYP2C8 inhibition | - | 0.8323 | 83.23% |
| CYP inhibitory promiscuity | - | 0.6635 | 66.35% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6010 | 60.10% |
| Eye corrosion | - | 0.9135 | 91.35% |
| Eye irritation | + | 0.8307 | 83.07% |
| Skin irritation | - | 0.5320 | 53.20% |
| Skin corrosion | - | 0.9778 | 97.78% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6773 | 67.73% |
| Micronuclear | + | 0.8559 | 85.59% |
| Hepatotoxicity | + | 0.7146 | 71.46% |
| skin sensitisation | - | 0.9003 | 90.03% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6060 | 60.60% |
| Acute Oral Toxicity (c) | II | 0.6201 | 62.01% |
| Estrogen receptor binding | - | 0.6083 | 60.83% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.6705 | 67.05% |
| Glucocorticoid receptor binding | - | 0.9013 | 90.13% |
| Aromatase binding | - | 0.8823 | 88.23% |
| PPAR gamma | - | 0.7564 | 75.64% |
| Honey bee toxicity | - | 0.8642 | 86.42% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8228 | 82.28% |
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 | 97.25% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.68% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.93% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.34% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.48% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.21% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.84% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.71% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.34% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.58% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 129882264 |
| LOTUS | LTS0250096 |
| wikiData | Q105225697 |