[6-[(6,8-Dihydroxy-3-methyl-1-oxoisochromen-4-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
| Internal ID | dfba0973-0735-4a65-8a3b-cea0ef009f53 |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | [6-[(6,8-dihydroxy-3-methyl-1-oxoisochromen-4-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC1=C(C2=C(C(=CC(=C2)O)O)C(=O)O1)COC3C(C(C(C(O3)COC(=O)C)O)O)O |
| SMILES (Isomeric) | CC1=C(C2=C(C(=CC(=C2)O)O)C(=O)O1)COC3C(C(C(C(O3)COC(=O)C)O)O)O |
| InChI | InChI=1S/C19H22O11/c1-7-11(10-3-9(21)4-12(22)14(10)18(26)29-7)5-28-19-17(25)16(24)15(23)13(30-19)6-27-8(2)20/h3-4,13,15-17,19,21-25H,5-6H2,1-2H3 |
| InChI Key | LYSRWWLDCUPVGA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O11 |
| Molecular Weight | 426.40 g/mol |
| Exact Mass | 426.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -0.60 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [6-[(6,8-Dihydroxy-3-methyl-1-oxoisochromen-4-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6-68-dihydroxy-3-methyl-1-oxoisochromen-4-ylmethoxy-345-trihydroxyoxan-2-ylmethyl-acetate.jpg "2D Structure of [6-[(6,8-Dihydroxy-3-methyl-1-oxoisochromen-4-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5810 | 58.10% |
| Caco-2 | - | 0.8359 | 83.59% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6134 | 61.34% |
| OATP2B1 inhibitior | - | 0.5607 | 56.07% |
| OATP1B1 inhibitior | + | 0.8644 | 86.44% |
| OATP1B3 inhibitior | + | 0.9488 | 94.88% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.5976 | 59.76% |
| P-glycoprotein inhibitior | - | 0.6079 | 60.79% |
| P-glycoprotein substrate | - | 0.8041 | 80.41% |
| CYP3A4 substrate | + | 0.6113 | 61.13% |
| CYP2C9 substrate | + | 0.5586 | 55.86% |
| CYP2D6 substrate | - | 0.8809 | 88.09% |
| CYP3A4 inhibition | - | 0.9465 | 94.65% |
| CYP2C9 inhibition | - | 0.9073 | 90.73% |
| CYP2C19 inhibition | - | 0.9009 | 90.09% |
| CYP2D6 inhibition | - | 0.9480 | 94.80% |
| CYP1A2 inhibition | - | 0.8642 | 86.42% |
| CYP2C8 inhibition | + | 0.5318 | 53.18% |
| CYP inhibitory promiscuity | - | 0.8846 | 88.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7145 | 71.45% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.8984 | 89.84% |
| Skin irritation | - | 0.8450 | 84.50% |
| Skin corrosion | - | 0.9538 | 95.38% |
| Ames mutagenesis | + | 0.5008 | 50.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6377 | 63.77% |
| Micronuclear | + | 0.5033 | 50.33% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.9084 | 90.84% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8588 | 85.88% |
| Acute Oral Toxicity (c) | III | 0.6441 | 64.41% |
| Estrogen receptor binding | + | 0.8440 | 84.40% |
| Androgen receptor binding | + | 0.5596 | 55.96% |
| Thyroid receptor binding | - | 0.5682 | 56.82% |
| Glucocorticoid receptor binding | + | 0.7512 | 75.12% |
| Aromatase binding | + | 0.5341 | 53.41% |
| PPAR gamma | + | 0.5402 | 54.02% |
| Honey bee toxicity | - | 0.8191 | 81.91% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6750 | 67.50% |
| Fish aquatic toxicity | + | 0.9522 | 95.22% |
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 | 99.27% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.26% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.99% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.53% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.25% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.05% | 85.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.82% | 94.80% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.55% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.87% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.07% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.93% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.85% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.70% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.57% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.04% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.87% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 83.82% | 90.71% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.52% | 97.36% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.33% | 99.15% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.83% | 92.50% |
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| PubChem | 78144208 |
| LOTUS | LTS0163626 |
| wikiData | Q105159535 |