5,7,4'-Trihydroxy-3'-geranylflavanone
| Internal ID | 2e885a0e-f1d6-4a02-9dfe-4eae3ef84cb2 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavanones |
| IUPAC Name | (2S)-2-[3-[(1E)-2,7-dimethylocta-1,6-dienyl]-4-hydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H28O5/c1-15(2)6-4-5-7-16(3)10-18-11-17(8-9-20(18)27)23-14-22(29)25-21(28)12-19(26)13-24(25)30-23/h6,8-13,23,26-28H,4-5,7,14H2,1-3H3/b16-10+/t23-/m0/s1 |
| InChI Key | BYNSAEDEZFVSHZ-MVLVPLOLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28O5 |
| Molecular Weight | 408.50 g/mol |
| Exact Mass | 408.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.05 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| 5,7,4'-Trihydroxy-3'-geranylflavanone |
| LMPK12140298 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9708 | 97.08% |
| Caco-2 | - | 0.6180 | 61.80% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7134 | 71.34% |
| OATP2B1 inhibitior | - | 0.5808 | 58.08% |
| OATP1B1 inhibitior | + | 0.8909 | 89.09% |
| OATP1B3 inhibitior | + | 0.9510 | 95.10% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8107 | 81.07% |
| P-glycoprotein inhibitior | + | 0.6509 | 65.09% |
| P-glycoprotein substrate | - | 0.6652 | 66.52% |
| CYP3A4 substrate | + | 0.6121 | 61.21% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.7912 | 79.12% |
| CYP3A4 inhibition | + | 0.6466 | 64.66% |
| CYP2C9 inhibition | + | 0.6858 | 68.58% |
| CYP2C19 inhibition | + | 0.6649 | 66.49% |
| CYP2D6 inhibition | - | 0.7233 | 72.33% |
| CYP1A2 inhibition | + | 0.8580 | 85.80% |
| CYP2C8 inhibition | + | 0.5087 | 50.87% |
| CYP inhibitory promiscuity | + | 0.8687 | 86.87% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7014 | 70.14% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.7144 | 71.44% |
| Skin irritation | - | 0.7228 | 72.28% |
| Skin corrosion | - | 0.9213 | 92.13% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3987 | 39.87% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5422 | 54.22% |
| skin sensitisation | - | 0.7536 | 75.36% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6088 | 60.88% |
| Acute Oral Toxicity (c) | III | 0.4598 | 45.98% |
| Estrogen receptor binding | + | 0.9341 | 93.41% |
| Androgen receptor binding | + | 0.7461 | 74.61% |
| Thyroid receptor binding | + | 0.6859 | 68.59% |
| Glucocorticoid receptor binding | + | 0.8235 | 82.35% |
| Aromatase binding | + | 0.5737 | 57.37% |
| PPAR gamma | + | 0.8139 | 81.39% |
| Honey bee toxicity | - | 0.8233 | 82.33% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9905 | 99.05% |
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 | 99.62% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.86% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.44% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.02% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.18% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.98% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.19% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.15% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.50% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.05% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.90% | 90.71% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 86.07% | 96.12% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.26% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.98% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.99% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.75% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.11% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 42607932 |
| LOTUS | LTS0211106 |
| wikiData | Q104949612 |