(4R)-7-hydroxy-4-(4-hydroxyphenyl)-6-(4-methoxy-6-oxopyran-2-yl)-5-methyl-3,4-dihydrochromen-2-one
| Internal ID | 3329d46a-e62d-4b14-b926-de307a53e23b |
| Taxonomy | Phenylpropanoids and polyketides > Neoflavonoids > Neoflavans |
| IUPAC Name | (4R)-7-hydroxy-4-(4-hydroxyphenyl)-6-(4-methoxy-6-oxopyran-2-yl)-5-methyl-3,4-dihydrochromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H18O7/c1-11-21-15(12-3-5-13(23)6-4-12)9-20(26)29-18(21)10-16(24)22(11)17-7-14(27-2)8-19(25)28-17/h3-8,10,15,23-24H,9H2,1-2H3/t15-/m1/s1 |
| InChI Key | IZLDEMGPMNPSSR-OAHLLOKOSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C22H18O7 |
| Molecular Weight | 394.40 g/mol |
| Exact Mass | 394.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.48 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9389 | 93.89% |
| Caco-2 | - | 0.5177 | 51.77% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8626 | 86.26% |
| OATP2B1 inhibitior | - | 0.5851 | 58.51% |
| OATP1B1 inhibitior | + | 0.8137 | 81.37% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6917 | 69.17% |
| P-glycoprotein inhibitior | + | 0.6641 | 66.41% |
| P-glycoprotein substrate | - | 0.7804 | 78.04% |
| CYP3A4 substrate | + | 0.6077 | 60.77% |
| CYP2C9 substrate | + | 0.6368 | 63.68% |
| CYP2D6 substrate | - | 0.8303 | 83.03% |
| CYP3A4 inhibition | - | 0.8434 | 84.34% |
| CYP2C9 inhibition | + | 0.6630 | 66.30% |
| CYP2C19 inhibition | - | 0.8412 | 84.12% |
| CYP2D6 inhibition | - | 0.8875 | 88.75% |
| CYP1A2 inhibition | - | 0.8304 | 83.04% |
| CYP2C8 inhibition | + | 0.7980 | 79.80% |
| CYP inhibitory promiscuity | - | 0.6850 | 68.50% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Non-required | 0.5506 | 55.06% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.8433 | 84.33% |
| Skin irritation | - | 0.8057 | 80.57% |
| Skin corrosion | - | 0.9584 | 95.84% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4461 | 44.61% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.9451 | 94.51% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7168 | 71.68% |
| Acute Oral Toxicity (c) | III | 0.4665 | 46.65% |
| Estrogen receptor binding | + | 0.8765 | 87.65% |
| Androgen receptor binding | + | 0.8774 | 87.74% |
| Thyroid receptor binding | - | 0.5130 | 51.30% |
| Glucocorticoid receptor binding | + | 0.8617 | 86.17% |
| Aromatase binding | + | 0.5672 | 56.72% |
| PPAR gamma | + | 0.7310 | 73.10% |
| Honey bee toxicity | - | 0.8536 | 85.36% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9235 | 92.35% |
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 | 99.09% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.77% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.71% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.35% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.30% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.00% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.57% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.49% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.09% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.04% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.17% | 90.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 88.34% | 91.79% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.19% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.56% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.43% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.43% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.35% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.58% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.10% | 91.19% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.07% | 97.33% |
| PubChem | 44407909 |
| NPASS | NPC142863 |
| LOTUS | LTS0070627 |
| wikiData | Q105123276 |