Flemiflavanone D
| Internal ID | ed89f4c3-9d3c-40c5-8857-8d948c30b78e |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > 8-prenylated flavans > 8-prenylated flavanones |
| IUPAC Name | 2-[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H28O6/c1-13(2)5-7-16-18(27)11-19(28)23-20(29)12-21(30-24(16)23)14-6-8-17(26)15(9-14)10-22-25(3,4)31-22/h5-6,8-9,11,21-22,26-28H,7,10,12H2,1-4H3 |
| InChI Key | NTHBAQJPQOMDRE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H28O6 |
| Molecular Weight | 424.50 g/mol |
| Exact Mass | 424.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 99.50 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.74 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| 2-[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| 2-(3-((3,3-dimethyloxiran-2-yl)methyl)-4-hydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| RefChem:140686 |
| 81656-59-9 |
| CHEBI:186623 |
| LMPK12140284 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9808 | 98.08% |
| Caco-2 | + | 0.5940 | 59.40% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7024 | 70.24% |
| OATP2B1 inhibitior | - | 0.7174 | 71.74% |
| OATP1B1 inhibitior | + | 0.8805 | 88.05% |
| OATP1B3 inhibitior | + | 0.9337 | 93.37% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8543 | 85.43% |
| P-glycoprotein inhibitior | + | 0.6661 | 66.61% |
| P-glycoprotein substrate | - | 0.6707 | 67.07% |
| CYP3A4 substrate | + | 0.6066 | 60.66% |
| CYP2C9 substrate | - | 0.7981 | 79.81% |
| CYP2D6 substrate | - | 0.8056 | 80.56% |
| CYP3A4 inhibition | - | 0.6924 | 69.24% |
| CYP2C9 inhibition | + | 0.7207 | 72.07% |
| CYP2C19 inhibition | + | 0.6798 | 67.98% |
| CYP2D6 inhibition | - | 0.8579 | 85.79% |
| CYP1A2 inhibition | - | 0.5132 | 51.32% |
| CYP2C8 inhibition | + | 0.4588 | 45.88% |
| CYP inhibitory promiscuity | + | 0.7736 | 77.36% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6175 | 61.75% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.8355 | 83.55% |
| Skin irritation | - | 0.7308 | 73.08% |
| Skin corrosion | - | 0.9265 | 92.65% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3843 | 38.43% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.6072 | 60.72% |
| skin sensitisation | - | 0.7402 | 74.02% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6140 | 61.40% |
| Acute Oral Toxicity (c) | III | 0.4434 | 44.34% |
| Estrogen receptor binding | + | 0.9316 | 93.16% |
| Androgen receptor binding | + | 0.8076 | 80.76% |
| Thyroid receptor binding | + | 0.5979 | 59.79% |
| Glucocorticoid receptor binding | + | 0.8473 | 84.73% |
| Aromatase binding | + | 0.6267 | 62.67% |
| PPAR gamma | + | 0.8634 | 86.34% |
| Honey bee toxicity | - | 0.7490 | 74.90% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 | 99.75% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.28% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.38% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.30% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.72% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.30% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.36% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.41% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.28% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.18% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.77% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.09% | 89.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 86.28% | 80.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.31% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.30% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.03% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.48% | 93.40% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 81.39% | 96.12% |
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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| There are no matching plants. |
| PubChem | 42607928 |
| LOTUS | LTS0255013 |
| wikiData | Q105185453 |