(2S)-5,7-dimethoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
| Internal ID | 14e9ec72-fa1a-43eb-b407-2e16f8269a58 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids |
| IUPAC Name | (2S)-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | COC1=CC2=C(C(=O)CC(O2)C3=CC=CC=C3)C(=C1)OC |
| SMILES (Isomeric) | COC1=CC2=C(C(=O)C[C@H](O2)C3=CC=CC=C3)C(=C1)OC |
| InChI | InChI=1S/C17H16O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-9,14H,10H2,1-2H3/t14-/m0/s1 |
| InChI Key | IAFBOKYTDSDNHV-AWEZNQCLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H16O4 |
| Molecular Weight | 284.31 g/mol |
| Exact Mass | 284.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.41 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 5,7-Dimethoxyflavonone |
| 36052-66-1 |
| CHEMBL1253912 |
| (S)-2alpha-Phenyl-5,7-dimethoxychroman-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.8669 | 86.69% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7380 | 73.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9564 | 95.64% |
| OATP1B3 inhibitior | + | 0.9935 | 99.35% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.4567 | 45.67% |
| P-glycoprotein substrate | - | 0.9427 | 94.27% |
| CYP3A4 substrate | - | 0.5121 | 51.21% |
| CYP2C9 substrate | - | 0.8256 | 82.56% |
| CYP2D6 substrate | + | 0.3744 | 37.44% |
| CYP3A4 inhibition | + | 0.7613 | 76.13% |
| CYP2C9 inhibition | + | 0.8705 | 87.05% |
| CYP2C19 inhibition | + | 0.9419 | 94.19% |
| CYP2D6 inhibition | - | 0.8337 | 83.37% |
| CYP1A2 inhibition | + | 0.9648 | 96.48% |
| CYP2C8 inhibition | - | 0.6223 | 62.23% |
| CYP inhibitory promiscuity | + | 0.8156 | 81.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Non-required | 0.6004 | 60.04% |
| Eye corrosion | - | 0.9508 | 95.08% |
| Eye irritation | - | 0.6091 | 60.91% |
| Skin irritation | - | 0.7621 | 76.21% |
| Skin corrosion | - | 0.9845 | 98.45% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4466 | 44.66% |
| Micronuclear | + | 0.7459 | 74.59% |
| Hepatotoxicity | - | 0.5468 | 54.68% |
| skin sensitisation | - | 0.9356 | 93.56% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6521 | 65.21% |
| Acute Oral Toxicity (c) | III | 0.6537 | 65.37% |
| Estrogen receptor binding | + | 0.7948 | 79.48% |
| Androgen receptor binding | + | 0.6051 | 60.51% |
| Thyroid receptor binding | + | 0.6107 | 61.07% |
| Glucocorticoid receptor binding | + | 0.7633 | 76.33% |
| Aromatase binding | + | 0.6295 | 62.95% |
| PPAR gamma | + | 0.5918 | 59.18% |
| Honey bee toxicity | - | 0.8641 | 86.41% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8000 | 80.00% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.49% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.51% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.16% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.82% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.69% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.26% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.41% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.54% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.21% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.03% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.62% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.65% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.56% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.51% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 689011 |
| NPASS | NPC231410 |
| LOTUS | LTS0209751 |
| wikiData | Q105036066 |