(4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,4-dihydrochromen-2-one
| Internal ID | 0007951f-f5d4-4acb-9edf-ba6eb5192c38 |
| Taxonomy | Phenylpropanoids and polyketides > Neoflavonoids > Neoflavans |
| IUPAC Name | (4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,4-dihydrochromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H22O7/c1-30-21-9-14(4-7-19(21)27)3-5-16-10-17(26)12-23-25(16)18(13-24(29)32-23)15-6-8-20(28)22(11-15)31-2/h3-12,18,26-28H,13H2,1-2H3/b5-3+/t18-/m1/s1 |
| InChI Key | HUNGNQPYCWAZFI-YWPBOTNQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H22O7 |
| Molecular Weight | 434.40 g/mol |
| Exact Mass | 434.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.43 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,4-dihydrochromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/10dea680-8821-11ee-bfe1-b94a822a18a4.jpg "2D Structure of (4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,4-dihydrochromen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9719 | 97.19% |
| Caco-2 | - | 0.7166 | 71.66% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7162 | 71.62% |
| OATP2B1 inhibitior | - | 0.7190 | 71.90% |
| OATP1B1 inhibitior | + | 0.9078 | 90.78% |
| OATP1B3 inhibitior | + | 0.9204 | 92.04% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9404 | 94.04% |
| P-glycoprotein inhibitior | + | 0.7922 | 79.22% |
| P-glycoprotein substrate | - | 0.8757 | 87.57% |
| CYP3A4 substrate | + | 0.5765 | 57.65% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.7684 | 76.84% |
| CYP3A4 inhibition | - | 0.6240 | 62.40% |
| CYP2C9 inhibition | + | 0.5819 | 58.19% |
| CYP2C19 inhibition | + | 0.6468 | 64.68% |
| CYP2D6 inhibition | - | 0.7627 | 76.27% |
| CYP1A2 inhibition | - | 0.7097 | 70.97% |
| CYP2C8 inhibition | + | 0.6699 | 66.99% |
| CYP inhibitory promiscuity | + | 0.6647 | 66.47% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4710 | 47.10% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.7256 | 72.56% |
| Skin irritation | - | 0.7278 | 72.78% |
| Skin corrosion | - | 0.9662 | 96.62% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7050 | 70.50% |
| Micronuclear | + | 0.9159 | 91.59% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.9005 | 90.05% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7208 | 72.08% |
| Acute Oral Toxicity (c) | II | 0.4181 | 41.81% |
| Estrogen receptor binding | + | 0.8647 | 86.47% |
| Androgen receptor binding | + | 0.7818 | 78.18% |
| Thyroid receptor binding | + | 0.6532 | 65.32% |
| Glucocorticoid receptor binding | + | 0.8402 | 84.02% |
| Aromatase binding | - | 0.5178 | 51.78% |
| PPAR gamma | + | 0.7428 | 74.28% |
| Honey bee toxicity | - | 0.8339 | 83.39% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9495 | 94.95% |
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 | 99.67% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.53% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.23% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.85% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 95.29% | 90.71% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.33% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.09% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.50% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.18% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.65% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.36% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.24% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.89% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.86% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.74% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.70% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.65% | 99.15% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.44% | 89.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.31% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.25% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163003167 |
| LOTUS | LTS0100849 |
| wikiData | Q105033924 |