6,7-Dihydroxy-3-(3-hydroxy-2-methoxyphenyl)-5-methoxychromen-4-one
| Internal ID | ec907412-a3d5-4327-99ac-c599c566dacb |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones |
| IUPAC Name | 6,7-dihydroxy-3-(3-hydroxy-2-methoxyphenyl)-5-methoxychromen-4-one |
| SMILES (Canonical) | COC1=C(C=CC=C1O)C2=COC3=C(C2=O)C(=C(C(=C3)O)O)OC |
| SMILES (Isomeric) | COC1=C(C=CC=C1O)C2=COC3=C(C2=O)C(=C(C(=C3)O)O)OC |
| InChI | InChI=1S/C17H14O7/c1-22-16-8(4-3-5-10(16)18)9-7-24-12-6-11(19)15(21)17(23-2)13(12)14(9)20/h3-7,18-19,21H,1-2H3 |
| InChI Key | RIBMMGADYCZACO-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 | 2.10 |
| 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 | - | 0.5197 | 51.97% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7985 | 79.85% |
| OATP2B1 inhibitior | - | 0.5613 | 56.13% |
| OATP1B1 inhibitior | + | 0.9433 | 94.33% |
| OATP1B3 inhibitior | + | 0.9910 | 99.10% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8498 | 84.98% |
| P-glycoprotein inhibitior | - | 0.5320 | 53.20% |
| P-glycoprotein substrate | - | 0.8618 | 86.18% |
| CYP3A4 substrate | + | 0.5323 | 53.23% |
| CYP2C9 substrate | - | 0.8397 | 83.97% |
| CYP2D6 substrate | - | 0.7876 | 78.76% |
| 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 | - | 0.5789 | 57.89% |
| CYP inhibitory promiscuity | + | 0.5928 | 59.28% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6148 | 61.48% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | + | 0.7618 | 76.18% |
| Skin irritation | - | 0.6593 | 65.93% |
| Skin corrosion | - | 0.9509 | 95.09% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6349 | 63.49% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9292 | 92.92% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5695 | 56.95% |
| Acute Oral Toxicity (c) | III | 0.5027 | 50.27% |
| Estrogen receptor binding | + | 0.9067 | 90.67% |
| Androgen receptor binding | + | 0.7477 | 74.77% |
| Thyroid receptor binding | + | 0.6847 | 68.47% |
| Glucocorticoid receptor binding | + | 0.8948 | 89.48% |
| Aromatase binding | + | 0.8093 | 80.93% |
| PPAR gamma | + | 0.7114 | 71.14% |
| Honey bee toxicity | - | 0.9227 | 92.27% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.32% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.34% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.28% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.17% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.15% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.95% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.23% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.16% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.01% | 99.23% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.04% | 80.78% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.13% | 94.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 14825817 |
| LOTUS | LTS0128846 |
| wikiData | Q105236746 |