4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-8-((2-hydroxyphenyl)methyl)-5-methoxy-2-phenyl-, (+-)-
| Internal ID | d9bdc469-9a97-4b4b-8fb0-dc2a964de6c3 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | 7-hydroxy-8-[(2-hydroxyphenyl)methyl]-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H20O5/c1-27-21-12-18(25)16(11-15-9-5-6-10-17(15)24)23-22(21)19(26)13-20(28-23)14-7-3-2-4-8-14/h2-10,12,20,24-25H,11,13H2,1H3 |
| InChI Key | KKEXONXLVLHEJJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H20O5 |
| Molecular Weight | 376.40 g/mol |
| Exact Mass | 376.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.40 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 71013-36-0 |
| 7-hydroxy-8-[(2-hydroxyphenyl)methyl]-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one |
| (+-)-2,3-Dihydro-7-hydroxy-8-((2-hydroxyphenyl)methyl)-5-methoxy-2-phenyl-4H-1-benzopyran-4-one |
| DTXSID90991312 |
| CHEBI:140136 |
| LMPK12140148 |
| 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-8-((2-hydroxyphenyl)methyl)-5-methoxy-2-phenyl-, (+-)- |
| 7-Hydroxy-8-[(2-hydroxyphenyl)methyl]-5-methoxy-2-phenyl-2,3-dihydro-4H-1-benzopyran-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9831 | 98.31% |
| Caco-2 | + | 0.6226 | 62.26% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8786 | 87.86% |
| OATP2B1 inhibitior | - | 0.8638 | 86.38% |
| OATP1B1 inhibitior | + | 0.8888 | 88.88% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6338 | 63.38% |
| P-glycoprotein inhibitior | + | 0.7409 | 74.09% |
| P-glycoprotein substrate | - | 0.8173 | 81.73% |
| CYP3A4 substrate | + | 0.5691 | 56.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3531 | 35.31% |
| CYP3A4 inhibition | - | 0.7666 | 76.66% |
| CYP2C9 inhibition | + | 0.8543 | 85.43% |
| CYP2C19 inhibition | + | 0.9341 | 93.41% |
| CYP2D6 inhibition | - | 0.8108 | 81.08% |
| CYP1A2 inhibition | + | 0.7937 | 79.37% |
| CYP2C8 inhibition | + | 0.6457 | 64.57% |
| CYP inhibitory promiscuity | + | 0.7413 | 74.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Non-required | 0.5940 | 59.40% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.6296 | 62.96% |
| Skin irritation | - | 0.7427 | 74.27% |
| Skin corrosion | - | 0.9710 | 97.10% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3597 | 35.97% |
| Micronuclear | + | 0.8459 | 84.59% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9418 | 94.18% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6043 | 60.43% |
| Acute Oral Toxicity (c) | III | 0.5908 | 59.08% |
| Estrogen receptor binding | + | 0.7607 | 76.07% |
| Androgen receptor binding | + | 0.6603 | 66.03% |
| Thyroid receptor binding | + | 0.5547 | 55.47% |
| Glucocorticoid receptor binding | + | 0.7206 | 72.06% |
| Aromatase binding | - | 0.5806 | 58.06% |
| PPAR gamma | + | 0.7200 | 72.00% |
| Honey bee toxicity | - | 0.8047 | 80.47% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5649 | 56.49% |
| Fish aquatic toxicity | + | 0.8273 | 82.73% |
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 | 98.99% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.03% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.58% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.36% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.12% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.50% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.08% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.95% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.39% | 98.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.42% | 93.99% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.11% | 99.15% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.50% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.23% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.50% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.47% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.36% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 155587 |
| LOTUS | LTS0102914 |
| wikiData | Q82981024 |