5,4',1''-Trihydroxy-6,7-(3'',3''-dimethylchroman)flavone
| Internal ID | 8b270b9f-641b-4fd3-96c0-5098cf6c261b |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones > 6-prenylated flavones |
| IUPAC Name | (4R)-4,5-dihydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one |
| SMILES (Canonical) | CC1(CC(C2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)O)C |
| SMILES (Isomeric) | CC1(C[C@H](C2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)O)C |
| InChI | InChI=1S/C20H18O6/c1-20(2)9-13(23)18-16(26-20)8-15-17(19(18)24)12(22)7-14(25-15)10-3-5-11(21)6-4-10/h3-8,13,21,23-24H,9H2,1-2H3/t13-/m1/s1 |
| InChI Key | LNOUAWTWAHZUJH-CYBMUJFWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O6 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.47 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9656 | 96.56% |
| Caco-2 | + | 0.5423 | 54.23% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7304 | 73.04% |
| OATP2B1 inhibitior | - | 0.5746 | 57.46% |
| OATP1B1 inhibitior | + | 0.8888 | 88.88% |
| OATP1B3 inhibitior | + | 0.9662 | 96.62% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6787 | 67.87% |
| P-glycoprotein inhibitior | - | 0.4541 | 45.41% |
| P-glycoprotein substrate | - | 0.7197 | 71.97% |
| CYP3A4 substrate | + | 0.6392 | 63.92% |
| CYP2C9 substrate | - | 0.5940 | 59.40% |
| CYP2D6 substrate | - | 0.7891 | 78.91% |
| CYP3A4 inhibition | + | 0.6720 | 67.20% |
| CYP2C9 inhibition | + | 0.5111 | 51.11% |
| CYP2C19 inhibition | - | 0.5690 | 56.90% |
| CYP2D6 inhibition | - | 0.7403 | 74.03% |
| CYP1A2 inhibition | - | 0.5582 | 55.82% |
| CYP2C8 inhibition | + | 0.7291 | 72.91% |
| CYP inhibitory promiscuity | - | 0.6856 | 68.56% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5828 | 58.28% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | + | 0.5264 | 52.64% |
| Skin irritation | - | 0.7524 | 75.24% |
| Skin corrosion | - | 0.9271 | 92.71% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4379 | 43.79% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.6830 | 68.30% |
| skin sensitisation | - | 0.8506 | 85.06% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7588 | 75.88% |
| Acute Oral Toxicity (c) | III | 0.6607 | 66.07% |
| Estrogen receptor binding | + | 0.8555 | 85.55% |
| Androgen receptor binding | + | 0.8798 | 87.98% |
| Thyroid receptor binding | + | 0.7212 | 72.12% |
| Glucocorticoid receptor binding | + | 0.8943 | 89.43% |
| Aromatase binding | + | 0.7507 | 75.07% |
| PPAR gamma | + | 0.8175 | 81.75% |
| Honey bee toxicity | - | 0.7806 | 78.06% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8800 | 88.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.01% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.70% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.73% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.81% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.81% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.16% | 94.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 90.14% | 85.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.86% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.83% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.24% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.40% | 97.09% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 84.24% | 89.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.88% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.95% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.14% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.13% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.72% | 100.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.52% | 95.78% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.45% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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