2-(2,4-Dihydroxyphenyl)-5-hydroxy-8-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-7-methoxy-2,3-dihydrochromen-4-one
| Internal ID | 43f52d1e-4c0f-4d13-9056-fc86b30a1596 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > 8-prenylated flavans > 8-prenylated flavanones |
| IUPAC Name | 2-(2,4-dihydroxyphenyl)-5-hydroxy-8-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-7-methoxy-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | CC(=C)C(CCC(C)(C)O)CC1=C(C=C(C2=C1OC(CC2=O)C3=C(C=C(C=C3)O)O)O)OC |
| SMILES (Isomeric) | CC(=C)C(CCC(C)(C)O)CC1=C(C=C(C2=C1OC(CC2=O)C3=C(C=C(C=C3)O)O)O)OC |
| InChI | InChI=1S/C26H32O7/c1-14(2)15(8-9-26(3,4)31)10-18-22(32-5)12-20(29)24-21(30)13-23(33-25(18)24)17-7-6-16(27)11-19(17)28/h6-7,11-12,15,23,27-29,31H,1,8-10,13H2,2-5H3 |
| InChI Key | FWELYTXSUXILOC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O7 |
| Molecular Weight | 456.50 g/mol |
| Exact Mass | 456.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.80 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9812 | 98.12% |
| Caco-2 | - | 0.6067 | 60.67% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7117 | 71.17% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8520 | 85.20% |
| OATP1B3 inhibitior | + | 0.8851 | 88.51% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9498 | 94.98% |
| P-glycoprotein inhibitior | + | 0.6712 | 67.12% |
| P-glycoprotein substrate | + | 0.6790 | 67.90% |
| CYP3A4 substrate | + | 0.6730 | 67.30% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8198 | 81.98% |
| CYP3A4 inhibition | + | 0.6457 | 64.57% |
| CYP2C9 inhibition | + | 0.5369 | 53.69% |
| CYP2C19 inhibition | + | 0.5947 | 59.47% |
| CYP2D6 inhibition | - | 0.8269 | 82.69% |
| CYP1A2 inhibition | + | 0.6421 | 64.21% |
| CYP2C8 inhibition | + | 0.6030 | 60.30% |
| CYP inhibitory promiscuity | + | 0.5739 | 57.39% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7171 | 71.71% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.8097 | 80.97% |
| Skin irritation | - | 0.7396 | 73.96% |
| Skin corrosion | - | 0.9328 | 93.28% |
| Ames mutagenesis | - | 0.5437 | 54.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4297 | 42.97% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8151 | 81.51% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.4533 | 45.33% |
| Acute Oral Toxicity (c) | III | 0.3551 | 35.51% |
| Estrogen receptor binding | + | 0.8462 | 84.62% |
| Androgen receptor binding | + | 0.6884 | 68.84% |
| Thyroid receptor binding | + | 0.5963 | 59.63% |
| Glucocorticoid receptor binding | + | 0.7806 | 78.06% |
| Aromatase binding | + | 0.6396 | 63.96% |
| PPAR gamma | + | 0.7426 | 74.26% |
| Honey bee toxicity | - | 0.6872 | 68.72% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 | 97.87% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.64% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.38% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.92% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.56% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.49% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.25% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.01% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.70% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.45% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.14% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.64% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.05% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.32% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.06% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.50% | 89.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.00% | 99.15% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.63% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.42% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.74% | 93.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.15% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162845297 |
| LOTUS | LTS0249136 |
| wikiData | Q105003194 |