2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-2,3-dihydrochromen-4-one
| Internal ID | 91c22107-356b-4f51-b333-97a915b1ab56 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > 8-prenylated flavans > 8-prenylated flavanones |
| IUPAC Name | 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | CC(=C)CCC(CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)C(=C)C |
| SMILES (Isomeric) | CC(=C)CCC(CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)C(=C)C |
| InChI | InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h7-8,10-11,15,23,26-29H,1,3,5-6,9,12H2,2,4H3 |
| InChI Key | CBIZXZGHIBJYRA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28O6 |
| Molecular Weight | 424.50 g/mol |
| Exact Mass | 424.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.31 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9668 | 96.68% |
| Caco-2 | - | 0.6837 | 68.37% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6983 | 69.83% |
| OATP2B1 inhibitior | - | 0.7118 | 71.18% |
| OATP1B1 inhibitior | + | 0.8218 | 82.18% |
| OATP1B3 inhibitior | + | 0.9198 | 91.98% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8287 | 82.87% |
| BSEP inhibitior | + | 0.5749 | 57.49% |
| P-glycoprotein inhibitior | - | 0.4905 | 49.05% |
| P-glycoprotein substrate | + | 0.6069 | 60.69% |
| CYP3A4 substrate | + | 0.6391 | 63.91% |
| CYP2C9 substrate | + | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.7963 | 79.63% |
| CYP3A4 inhibition | + | 0.7781 | 77.81% |
| CYP2C9 inhibition | - | 0.5567 | 55.67% |
| CYP2C19 inhibition | + | 0.5454 | 54.54% |
| CYP2D6 inhibition | - | 0.7888 | 78.88% |
| CYP1A2 inhibition | + | 0.8284 | 82.84% |
| CYP2C8 inhibition | - | 0.5884 | 58.84% |
| CYP inhibitory promiscuity | + | 0.7927 | 79.27% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7179 | 71.79% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.7731 | 77.31% |
| Skin irritation | - | 0.7210 | 72.10% |
| Skin corrosion | - | 0.9077 | 90.77% |
| Ames mutagenesis | - | 0.5437 | 54.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3972 | 39.72% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7704 | 77.04% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4566 | 45.66% |
| Acute Oral Toxicity (c) | I | 0.3212 | 32.12% |
| Estrogen receptor binding | + | 0.8186 | 81.86% |
| Androgen receptor binding | + | 0.7220 | 72.20% |
| Thyroid receptor binding | + | 0.5739 | 57.39% |
| Glucocorticoid receptor binding | + | 0.8072 | 80.72% |
| Aromatase binding | + | 0.5413 | 54.13% |
| PPAR gamma | + | 0.7451 | 74.51% |
| Honey bee toxicity | - | 0.7616 | 76.16% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.01% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.00% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.69% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.19% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.56% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.88% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.91% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.90% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.45% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.35% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.31% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.19% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.92% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.68% | 98.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.86% | 91.49% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.28% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.98% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.61% | 86.33% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 80.25% | 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 | 85122336 |
| LOTUS | LTS0156253 |
| wikiData | Q104952414 |