8-Hydroxygalangin 3-methyl ether 8-angelate
| Internal ID | 9e58c3ca-c0e8-40cc-b992-9d309850a80c |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 3-O-methylated flavonoids |
| IUPAC Name | (5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl) (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H18O7/c1-4-11(2)21(25)28-18-14(23)10-13(22)15-16(24)20(26-3)17(27-19(15)18)12-8-6-5-7-9-12/h4-10,22-23H,1-3H3/b11-4- |
| InChI Key | RRKFFDGUNSJFHI-WCIBSUBMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H18O7 |
| Molecular Weight | 382.40 g/mol |
| Exact Mass | 382.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.75 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| LMPK12113077 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9439 | 94.39% |
| Caco-2 | + | 0.5360 | 53.60% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5649 | 56.49% |
| OATP2B1 inhibitior | - | 0.7138 | 71.38% |
| OATP1B1 inhibitior | + | 0.9221 | 92.21% |
| OATP1B3 inhibitior | + | 0.8643 | 86.43% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7050 | 70.50% |
| P-glycoprotein inhibitior | + | 0.7813 | 78.13% |
| P-glycoprotein substrate | - | 0.7956 | 79.56% |
| CYP3A4 substrate | + | 0.5308 | 53.08% |
| CYP2C9 substrate | - | 0.5903 | 59.03% |
| CYP2D6 substrate | - | 0.8757 | 87.57% |
| CYP3A4 inhibition | - | 0.7105 | 71.05% |
| CYP2C9 inhibition | - | 0.6213 | 62.13% |
| CYP2C19 inhibition | + | 0.5469 | 54.69% |
| CYP2D6 inhibition | - | 0.8841 | 88.41% |
| CYP1A2 inhibition | - | 0.6721 | 67.21% |
| CYP2C8 inhibition | + | 0.5861 | 58.61% |
| CYP inhibitory promiscuity | + | 0.7649 | 76.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.5413 | 54.13% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.5911 | 59.11% |
| Skin irritation | - | 0.7168 | 71.68% |
| Skin corrosion | - | 0.9582 | 95.82% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5294 | 52.94% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6428 | 64.28% |
| skin sensitisation | - | 0.8782 | 87.82% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5202 | 52.02% |
| Acute Oral Toxicity (c) | III | 0.4228 | 42.28% |
| Estrogen receptor binding | + | 0.8589 | 85.89% |
| Androgen receptor binding | + | 0.7677 | 76.77% |
| Thyroid receptor binding | + | 0.5247 | 52.47% |
| Glucocorticoid receptor binding | + | 0.8120 | 81.20% |
| Aromatase binding | + | 0.5275 | 52.75% |
| PPAR gamma | + | 0.6466 | 64.66% |
| Honey bee toxicity | - | 0.7829 | 78.29% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9851 | 98.51% |
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 | 99.58% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.53% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.01% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.80% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.49% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.04% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.32% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.27% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.82% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.39% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.50% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.76% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14583402 |
| LOTUS | LTS0213256 |
| wikiData | Q105244151 |