4-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-3-methoxy-6-(2-methylbut-3-en-2-yl)benzene-1,2-diol
| Internal ID | cfba15e5-23b7-4c4e-a449-618ff0c2784a |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 2-O-methylated isoflavonoids |
| IUPAC Name | 4-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-3-methoxy-6-(2-methylbut-3-en-2-yl)benzene-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24O5/c1-5-21(2,3)16-10-15(20(25-4)19(24)18(16)23)13-8-12-6-7-14(22)9-17(12)26-11-13/h5-7,9-10,13,22-24H,1,8,11H2,2-4H3/t13-/m0/s1 |
| InChI Key | MJNMCRGAYOIQTB-ZDUSSCGKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H24O5 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-3-methoxy-6-(2-methylbut-3-en-2-yl)benzene-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/4-3r-7-hydroxy-34-dihydro-2h-chromen-3-yl-3-methoxy-6-2-methylbut-3-en-2-ylbenzene-12-diol.jpg "2D Structure of 4-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-3-methoxy-6-(2-methylbut-3-en-2-yl)benzene-1,2-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9514 | 95.14% |
| Caco-2 | + | 0.7354 | 73.54% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7863 | 78.63% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8779 | 87.79% |
| OATP1B3 inhibitior | + | 0.9638 | 96.38% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5651 | 56.51% |
| P-glycoprotein inhibitior | - | 0.6243 | 62.43% |
| P-glycoprotein substrate | - | 0.5623 | 56.23% |
| CYP3A4 substrate | + | 0.6097 | 60.97% |
| CYP2C9 substrate | + | 0.5788 | 57.88% |
| CYP2D6 substrate | + | 0.4060 | 40.60% |
| CYP3A4 inhibition | - | 0.5797 | 57.97% |
| CYP2C9 inhibition | - | 0.5410 | 54.10% |
| CYP2C19 inhibition | + | 0.7728 | 77.28% |
| CYP2D6 inhibition | - | 0.8425 | 84.25% |
| CYP1A2 inhibition | + | 0.6040 | 60.40% |
| CYP2C8 inhibition | + | 0.7478 | 74.78% |
| CYP inhibitory promiscuity | + | 0.5746 | 57.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6543 | 65.43% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.6192 | 61.92% |
| Skin irritation | - | 0.8138 | 81.38% |
| Skin corrosion | - | 0.9313 | 93.13% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7220 | 72.20% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8192 | 81.92% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8888 | 88.88% |
| Acute Oral Toxicity (c) | III | 0.5270 | 52.70% |
| Estrogen receptor binding | + | 0.7067 | 70.67% |
| Androgen receptor binding | + | 0.6853 | 68.53% |
| Thyroid receptor binding | + | 0.7626 | 76.26% |
| Glucocorticoid receptor binding | + | 0.7364 | 73.64% |
| Aromatase binding | + | 0.5705 | 57.05% |
| PPAR gamma | + | 0.6352 | 63.52% |
| Honey bee toxicity | - | 0.8199 | 81.99% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9874 | 98.74% |
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 | 99.26% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.83% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.53% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.95% | 98.95% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.56% | 83.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.03% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.37% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.74% | 99.17% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.19% | 99.35% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.30% | 93.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.98% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.46% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.77% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.68% | 89.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.90% | 100.00% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 81.14% | 83.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.65% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.56% | 94.73% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.19% | 95.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162899896 |
| LOTUS | LTS0118346 |
| wikiData | Q105165518 |