3-(5-methoxy-2,2-dimethylchromen-8-yl)-3,4-dihydro-2H-chromen-7-ol
| Internal ID | 0ff194b0-9031-46ad-9ac2-2c134fa23fb1 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Pyranoisoflavonoids |
| IUPAC Name | 3-(5-methoxy-2,2-dimethylchromen-8-yl)-3,4-dihydro-2H-chromen-7-ol |
| SMILES (Canonical) | CC1(C=CC2=C(C=CC(=C2O1)C3CC4=C(C=C(C=C4)O)OC3)OC)C |
| SMILES (Isomeric) | CC1(C=CC2=C(C=CC(=C2O1)C3CC4=C(C=C(C=C4)O)OC3)OC)C |
| InChI | InChI=1S/C21H22O4/c1-21(2)9-8-17-18(23-3)7-6-16(20(17)25-21)14-10-13-4-5-15(22)11-19(13)24-12-14/h4-9,11,14,22H,10,12H2,1-3H3 |
| InChI Key | MPNLCWDBGXOCFP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O4 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 47.90 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.30 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9870 | 98.70% |
| Caco-2 | + | 0.8923 | 89.23% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8339 | 83.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9056 | 90.56% |
| OATP1B3 inhibitior | + | 0.9720 | 97.20% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7976 | 79.76% |
| P-glycoprotein inhibitior | + | 0.6959 | 69.59% |
| P-glycoprotein substrate | + | 0.7957 | 79.57% |
| CYP3A4 substrate | + | 0.6648 | 66.48% |
| CYP2C9 substrate | + | 0.5918 | 59.18% |
| CYP2D6 substrate | + | 0.3827 | 38.27% |
| CYP3A4 inhibition | + | 0.5083 | 50.83% |
| CYP2C9 inhibition | + | 0.5400 | 54.00% |
| CYP2C19 inhibition | + | 0.8724 | 87.24% |
| CYP2D6 inhibition | - | 0.7499 | 74.99% |
| CYP1A2 inhibition | + | 0.5137 | 51.37% |
| CYP2C8 inhibition | + | 0.7366 | 73.66% |
| CYP inhibitory promiscuity | + | 0.6953 | 69.53% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9113 | 91.13% |
| Carcinogenicity (trinary) | Non-required | 0.6385 | 63.85% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.7357 | 73.57% |
| Skin irritation | - | 0.8437 | 84.37% |
| Skin corrosion | - | 0.9745 | 97.45% |
| Ames mutagenesis | - | 0.5437 | 54.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7409 | 74.09% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.6301 | 63.01% |
| skin sensitisation | - | 0.8577 | 85.77% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6377 | 63.77% |
| Acute Oral Toxicity (c) | III | 0.5222 | 52.22% |
| Estrogen receptor binding | + | 0.9605 | 96.05% |
| Androgen receptor binding | + | 0.6835 | 68.35% |
| Thyroid receptor binding | + | 0.7974 | 79.74% |
| Glucocorticoid receptor binding | + | 0.8115 | 81.15% |
| Aromatase binding | + | 0.5962 | 59.62% |
| PPAR gamma | + | 0.7942 | 79.42% |
| Honey bee toxicity | - | 0.7335 | 73.35% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5251 | 52.51% |
| Fish aquatic toxicity | + | 0.9517 | 95.17% |
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 | 98.01% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.42% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.26% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.56% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.45% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.75% | 86.33% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.39% | 99.35% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.20% | 89.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.27% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.02% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.11% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.99% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.98% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.20% | 91.19% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 85.44% | 99.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.06% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.86% | 92.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.77% | 93.99% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.51% | 100.00% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 84.39% | 82.67% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.22% | 95.78% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.08% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.51% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.47% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.83% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.47% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.29% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.32% | 94.00% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.25% | 100.00% |
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