5,6-Dihydroxy-3-(3-hydroxy-2-methoxyphenyl)-7-methoxychromen-4-one
| Internal ID | 8a3f1648-e90b-43fa-9a9b-56b1870b17cb |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 7-O-methylated isoflavonoids > 7-O-methylisoflavones |
| IUPAC Name | 5,6-dihydroxy-3-(3-hydroxy-2-methoxyphenyl)-7-methoxychromen-4-one |
| SMILES (Canonical) | COC1=C(C(=C2C(=C1)OC=C(C2=O)C3=C(C(=CC=C3)O)OC)O)O |
| SMILES (Isomeric) | COC1=C(C(=C2C(=C1)OC=C(C2=O)C3=C(C(=CC=C3)O)OC)O)O |
| InChI | InChI=1S/C17H14O7/c1-22-12-6-11-13(16(21)15(12)20)14(19)9(7-24-11)8-4-3-5-10(18)17(8)23-2/h3-7,18,20-21H,1-2H3 |
| InChI Key | QVKHUFGXDVBHGN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H14O7 |
| Molecular Weight | 330.29 g/mol |
| Exact Mass | 330.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.59 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9497 | 94.97% |
| Caco-2 | + | 0.5992 | 59.92% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7985 | 79.85% |
| OATP2B1 inhibitior | - | 0.5615 | 56.15% |
| OATP1B1 inhibitior | + | 0.9464 | 94.64% |
| OATP1B3 inhibitior | + | 0.9910 | 99.10% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8814 | 88.14% |
| P-glycoprotein inhibitior | - | 0.5313 | 53.13% |
| P-glycoprotein substrate | - | 0.7272 | 72.72% |
| CYP3A4 substrate | + | 0.5664 | 56.64% |
| CYP2C9 substrate | - | 0.6887 | 68.87% |
| CYP2D6 substrate | - | 0.8370 | 83.70% |
| CYP3A4 inhibition | - | 0.6426 | 64.26% |
| CYP2C9 inhibition | - | 0.6061 | 60.61% |
| CYP2C19 inhibition | + | 0.6079 | 60.79% |
| CYP2D6 inhibition | - | 0.8565 | 85.65% |
| CYP1A2 inhibition | + | 0.8621 | 86.21% |
| CYP2C8 inhibition | + | 0.5965 | 59.65% |
| CYP inhibitory promiscuity | + | 0.5928 | 59.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6148 | 61.48% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | + | 0.7860 | 78.60% |
| Skin irritation | - | 0.6593 | 65.93% |
| Skin corrosion | - | 0.9509 | 95.09% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7930 | 79.30% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9292 | 92.92% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6604 | 66.04% |
| Acute Oral Toxicity (c) | III | 0.5027 | 50.27% |
| Estrogen receptor binding | + | 0.8608 | 86.08% |
| Androgen receptor binding | + | 0.7199 | 71.99% |
| Thyroid receptor binding | + | 0.6626 | 66.26% |
| Glucocorticoid receptor binding | + | 0.8926 | 89.26% |
| Aromatase binding | + | 0.7927 | 79.27% |
| PPAR gamma | + | 0.7516 | 75.16% |
| Honey bee toxicity | - | 0.8542 | 85.42% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9062 | 90.62% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.54% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.47% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.15% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.29% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.56% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.82% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.57% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.68% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.47% | 99.17% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 86.44% | 94.03% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.38% | 99.15% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.93% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.62% | 96.09% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.18% | 80.78% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.24% | 94.75% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.01% | 92.98% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.96% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 14825816 |
| LOTUS | LTS0213731 |
| wikiData | Q105228707 |