5,7-dihydroxy-2-[(2R)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-(3-methylbut-2-enyl)chromen-4-one
| Internal ID | 8864cda8-ac9a-4c9e-b084-afed1c8ad488 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones > 3-prenylated flavones |
| IUPAC Name | 5,7-dihydroxy-2-[(2R)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-(3-methylbut-2-enyl)chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H32O6/c1-17(2)7-6-13-30(5)14-12-20-23(32)11-10-22(29(20)36-30)28-21(9-8-18(3)4)27(34)26-24(33)15-19(31)16-25(26)35-28/h7-8,10-12,14-16,31-33H,6,9,13H2,1-5H3/t30-/m1/s1 |
| InChI Key | JDZJUEFVZGTGIJ-SSEXGKCCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H32O6 |
| Molecular Weight | 488.60 g/mol |
| Exact Mass | 488.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 7.00 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 5,7-dihydroxy-2-[(2R)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-(3-methylbut-2-enyl)chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/c6f3b2c0-855f-11ee-9a98-b59838dbe610.jpg "2D Structure of 5,7-dihydroxy-2-[(2R)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-(3-methylbut-2-enyl)chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9833 | 98.33% |
| Caco-2 | - | 0.7154 | 71.54% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7369 | 73.69% |
| OATP2B1 inhibitior | - | 0.5710 | 57.10% |
| OATP1B1 inhibitior | + | 0.7070 | 70.70% |
| OATP1B3 inhibitior | + | 0.9286 | 92.86% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9860 | 98.60% |
| P-glycoprotein inhibitior | + | 0.8284 | 82.84% |
| P-glycoprotein substrate | + | 0.6163 | 61.63% |
| CYP3A4 substrate | + | 0.6807 | 68.07% |
| CYP2C9 substrate | - | 0.5948 | 59.48% |
| CYP2D6 substrate | - | 0.8144 | 81.44% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | + | 0.5581 | 55.81% |
| CYP2C19 inhibition | - | 0.5538 | 55.38% |
| CYP2D6 inhibition | - | 0.8721 | 87.21% |
| CYP1A2 inhibition | + | 0.5173 | 51.73% |
| CYP2C8 inhibition | + | 0.7562 | 75.62% |
| CYP inhibitory promiscuity | + | 0.7144 | 71.44% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6486 | 64.86% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.7109 | 71.09% |
| Skin irritation | - | 0.7163 | 71.63% |
| Skin corrosion | - | 0.9272 | 92.72% |
| Ames mutagenesis | + | 0.5263 | 52.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7939 | 79.39% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.7462 | 74.62% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7756 | 77.56% |
| Acute Oral Toxicity (c) | III | 0.5556 | 55.56% |
| Estrogen receptor binding | + | 0.9122 | 91.22% |
| Androgen receptor binding | + | 0.8472 | 84.72% |
| Thyroid receptor binding | + | 0.6858 | 68.58% |
| Glucocorticoid receptor binding | + | 0.8939 | 89.39% |
| Aromatase binding | + | 0.7568 | 75.68% |
| PPAR gamma | + | 0.8368 | 83.68% |
| Honey bee toxicity | - | 0.7640 | 76.40% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9863 | 98.63% |
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 | 99.71% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.34% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.70% | 98.95% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 96.99% | 96.12% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.71% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.03% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.74% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 93.31% | 89.76% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 93.21% | 91.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.44% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.47% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.99% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.75% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 87.22% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.69% | 94.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.00% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.63% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.94% | 94.42% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.43% | 98.35% |
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 | 124355862 |
| LOTUS | LTS0119650 |
| wikiData | Q105125890 |