3-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-8-hydroxy-6-methoxy-4,5-dimethylisochromen-1-one
| Internal ID | b6350770-267b-42e0-bd16-6a7fd2806c95 |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 3-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-8-hydroxy-6-methoxy-4,5-dimethylisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O10/c1-8-11(26-3)5-10(22)15-14(8)9(2)13(29-19(15)25)7-28-20-17(24)16(23)18(27-4)12(6-21)30-20/h5,12,16-18,20-24H,6-7H2,1-4H3 |
| InChI Key | JAEYXNKBZLRCIQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O10 |
| Molecular Weight | 426.40 g/mol |
| Exact Mass | 426.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.09 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-8-hydroxy-6-methoxy-4,5-dimethylisochromen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/c3cfd970-8761-11ee-ac07-b102b5411dbc.jpg "2D Structure of 3-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-8-hydroxy-6-methoxy-4,5-dimethylisochromen-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6261 | 62.61% |
| Caco-2 | - | 0.7493 | 74.93% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6427 | 64.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8916 | 89.16% |
| OATP1B3 inhibitior | + | 0.9284 | 92.84% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6516 | 65.16% |
| P-glycoprotein inhibitior | - | 0.6516 | 65.16% |
| P-glycoprotein substrate | - | 0.6917 | 69.17% |
| CYP3A4 substrate | + | 0.6146 | 61.46% |
| CYP2C9 substrate | - | 0.6469 | 64.69% |
| CYP2D6 substrate | - | 0.8670 | 86.70% |
| CYP3A4 inhibition | - | 0.9742 | 97.42% |
| CYP2C9 inhibition | - | 0.9133 | 91.33% |
| CYP2C19 inhibition | - | 0.8648 | 86.48% |
| CYP2D6 inhibition | - | 0.9330 | 93.30% |
| CYP1A2 inhibition | - | 0.7973 | 79.73% |
| CYP2C8 inhibition | - | 0.5924 | 59.24% |
| CYP inhibitory promiscuity | - | 0.8171 | 81.71% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6889 | 68.89% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9304 | 93.04% |
| Skin irritation | - | 0.8393 | 83.93% |
| Skin corrosion | - | 0.9674 | 96.74% |
| Ames mutagenesis | - | 0.5264 | 52.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7934 | 79.34% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.6573 | 65.73% |
| skin sensitisation | - | 0.8972 | 89.72% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7960 | 79.60% |
| Acute Oral Toxicity (c) | III | 0.6869 | 68.69% |
| Estrogen receptor binding | + | 0.7815 | 78.15% |
| Androgen receptor binding | + | 0.6234 | 62.34% |
| Thyroid receptor binding | + | 0.5224 | 52.24% |
| Glucocorticoid receptor binding | + | 0.7462 | 74.62% |
| Aromatase binding | + | 0.7013 | 70.13% |
| PPAR gamma | + | 0.7141 | 71.41% |
| Honey bee toxicity | - | 0.7764 | 77.64% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.8147 | 81.47% |
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 | 98.25% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.80% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.99% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.41% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.22% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.46% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 86.70% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.36% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.90% | 97.36% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.96% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.80% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.13% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.31% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.24% | 85.14% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.91% | 93.65% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.78% | 96.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.71% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.17% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72501952 |
| LOTUS | LTS0133498 |
| wikiData | Q104169314 |