5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)chromen-4-one
| Internal ID | 22ee7c89-72c3-4986-a6fe-1b0dd459324a |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones > 8-prenylated flavones |
| IUPAC Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)chromen-4-one |
| SMILES (Canonical) | CC(=C)CCC(CC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C(=C)C |
| SMILES (Isomeric) | CC(=C)CCC(CC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C(=C)C |
| InChI | InChI=1S/C25H26O5/c1-14(2)5-6-17(15(3)4)11-19-20(27)12-21(28)24-22(29)13-23(30-25(19)24)16-7-9-18(26)10-8-16/h7-10,12-13,17,26-28H,1,3,5-6,11H2,2,4H3 |
| InChI Key | CGEOZWUGXDNDNB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H26O5 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 5.67 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9804 | 98.04% |
| Caco-2 | - | 0.6142 | 61.42% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6583 | 65.83% |
| OATP2B1 inhibitior | + | 0.5684 | 56.84% |
| OATP1B1 inhibitior | + | 0.8090 | 80.90% |
| OATP1B3 inhibitior | + | 0.8954 | 89.54% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8287 | 82.87% |
| BSEP inhibitior | + | 0.8614 | 86.14% |
| P-glycoprotein inhibitior | + | 0.6729 | 67.29% |
| P-glycoprotein substrate | - | 0.5712 | 57.12% |
| CYP3A4 substrate | + | 0.5934 | 59.34% |
| CYP2C9 substrate | + | 0.6262 | 62.62% |
| CYP2D6 substrate | - | 0.8300 | 83.00% |
| CYP3A4 inhibition | + | 0.7564 | 75.64% |
| CYP2C9 inhibition | + | 0.5495 | 54.95% |
| CYP2C19 inhibition | + | 0.5721 | 57.21% |
| CYP2D6 inhibition | - | 0.7979 | 79.79% |
| CYP1A2 inhibition | + | 0.8582 | 85.82% |
| CYP2C8 inhibition | + | 0.6045 | 60.45% |
| CYP inhibitory promiscuity | + | 0.8544 | 85.44% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7264 | 72.64% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.7902 | 79.02% |
| Skin irritation | - | 0.7248 | 72.48% |
| Skin corrosion | - | 0.9019 | 90.19% |
| Ames mutagenesis | - | 0.5737 | 57.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6993 | 69.93% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6152 | 61.52% |
| skin sensitisation | - | 0.7277 | 72.77% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.5530 | 55.30% |
| Acute Oral Toxicity (c) | III | 0.4185 | 41.85% |
| Estrogen receptor binding | + | 0.8587 | 85.87% |
| Androgen receptor binding | + | 0.8442 | 84.42% |
| Thyroid receptor binding | + | 0.5854 | 58.54% |
| Glucocorticoid receptor binding | + | 0.8453 | 84.53% |
| Aromatase binding | + | 0.7058 | 70.58% |
| PPAR gamma | + | 0.8723 | 87.23% |
| Honey bee toxicity | - | 0.7564 | 75.64% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| 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 | 98.13% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.39% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.80% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.60% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.50% | 94.73% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 91.55% | 98.35% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.09% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.33% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.01% | 94.45% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.71% | 85.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.66% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.44% | 90.71% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 83.68% | 89.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.59% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.89% | 93.10% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.85% | 91.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.97% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162917981 |
| LOTUS | LTS0046473 |
| wikiData | Q104957568 |