2-(1,3-Benzodioxol-5-yl)-5-hydroxy-6,7-dimethoxychromen-4-one
| Internal ID | fece8d37-5d00-46c1-be2e-59ea4f0c211b |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids |
| IUPAC Name | 2-(1,3-benzodioxol-5-yl)-5-hydroxy-6,7-dimethoxychromen-4-one |
| SMILES (Canonical) | COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC4=C(C=C3)OCO4)O)OC |
| SMILES (Isomeric) | COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC4=C(C=C3)OCO4)O)OC |
| InChI | InChI=1S/C18H14O7/c1-21-15-7-14-16(17(20)18(15)22-2)10(19)6-12(25-14)9-3-4-11-13(5-9)24-8-23-11/h3-7,20H,8H2,1-2H3 |
| InChI Key | ICUTWTIGUGEDEI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H14O7 |
| Molecular Weight | 342.30 g/mol |
| Exact Mass | 342.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 83.40 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.91 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9794 | 97.94% |
| Caco-2 | + | 0.8725 | 87.25% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8101 | 81.01% |
| OATP2B1 inhibitior | - | 0.8669 | 86.69% |
| OATP1B1 inhibitior | + | 0.9209 | 92.09% |
| OATP1B3 inhibitior | + | 0.9172 | 91.72% |
| MATE1 inhibitior | + | 0.5200 | 52.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | + | 0.8124 | 81.24% |
| P-glycoprotein substrate | - | 0.8300 | 83.00% |
| CYP3A4 substrate | + | 0.5596 | 55.96% |
| CYP2C9 substrate | - | 0.8007 | 80.07% |
| CYP2D6 substrate | - | 0.8454 | 84.54% |
| CYP3A4 inhibition | + | 0.8906 | 89.06% |
| CYP2C9 inhibition | + | 0.8811 | 88.11% |
| CYP2C19 inhibition | + | 0.8944 | 89.44% |
| CYP2D6 inhibition | + | 0.6487 | 64.87% |
| CYP1A2 inhibition | - | 0.7054 | 70.54% |
| CYP2C8 inhibition | + | 0.5966 | 59.66% |
| CYP inhibitory promiscuity | + | 0.8415 | 84.15% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4819 | 48.19% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.6703 | 67.03% |
| Skin irritation | - | 0.7505 | 75.05% |
| Skin corrosion | - | 0.9683 | 96.83% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6766 | 67.66% |
| Micronuclear | + | 0.8674 | 86.74% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8088 | 80.88% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8107 | 81.07% |
| Acute Oral Toxicity (c) | III | 0.5795 | 57.95% |
| Estrogen receptor binding | + | 0.9148 | 91.48% |
| Androgen receptor binding | + | 0.8253 | 82.53% |
| Thyroid receptor binding | + | 0.6670 | 66.70% |
| Glucocorticoid receptor binding | + | 0.8771 | 87.71% |
| Aromatase binding | + | 0.7233 | 72.33% |
| PPAR gamma | + | 0.8573 | 85.73% |
| Honey bee toxicity | - | 0.8101 | 81.01% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6349 | 63.49% |
| Fish aquatic toxicity | + | 0.9243 | 92.43% |
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 | 99.07% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.93% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.55% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.24% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.24% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.83% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.64% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.72% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.30% | 95.56% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 87.78% | 80.96% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.27% | 99.15% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.26% | 83.57% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.12% | 95.78% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.96% | 90.71% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.60% | 85.30% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 81.00% | 85.00% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 80.21% | 82.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.11% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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