Chlorflavonin A
| Internal ID | 8a549041-ad3d-4fcc-bfdd-be67c934da45 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids |
| IUPAC Name | 2-(3-chloro-2,5-dihydroxyphenyl)-5-hydroxy-3,7,8-trimethoxychromen-4-one |
| SMILES (Canonical) | COC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=C(C(=CC(=C3)O)Cl)O)OC)OC |
| SMILES (Isomeric) | COC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=C(C(=CC(=C3)O)Cl)O)OC)OC |
| InChI | InChI=1S/C18H15ClO8/c1-24-11-6-10(21)12-14(23)18(26-3)15(27-17(12)16(11)25-2)8-4-7(20)5-9(19)13(8)22/h4-6,20-22H,1-3H3 |
| InChI Key | JEVQBRQMUAVESR-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H15ClO8 |
| Molecular Weight | 394.80 g/mol |
| Exact Mass | 394.0455451 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.26 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 2-(3-chloro-2,5-dihydroxyphenyl)-5-hydroxy-3,7,8-trimethoxychromen-4-one |
| RefChem:125312 |
| CHEBI:199045 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9820 | 98.20% |
| Caco-2 | + | 0.6776 | 67.76% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6508 | 65.08% |
| OATP2B1 inhibitior | - | 0.7119 | 71.19% |
| OATP1B1 inhibitior | + | 0.8823 | 88.23% |
| OATP1B3 inhibitior | + | 0.8882 | 88.82% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5526 | 55.26% |
| P-glycoprotein inhibitior | - | 0.4794 | 47.94% |
| P-glycoprotein substrate | - | 0.7902 | 79.02% |
| CYP3A4 substrate | + | 0.6181 | 61.81% |
| CYP2C9 substrate | - | 0.6296 | 62.96% |
| CYP2D6 substrate | - | 0.8391 | 83.91% |
| CYP3A4 inhibition | - | 0.6353 | 63.53% |
| CYP2C9 inhibition | + | 0.5388 | 53.88% |
| CYP2C19 inhibition | + | 0.6579 | 65.79% |
| CYP2D6 inhibition | - | 0.7648 | 76.48% |
| CYP1A2 inhibition | - | 0.5744 | 57.44% |
| CYP2C8 inhibition | + | 0.7135 | 71.35% |
| CYP inhibitory promiscuity | + | 0.7865 | 78.65% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8568 | 85.68% |
| Carcinogenicity (trinary) | Danger | 0.4775 | 47.75% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | - | 0.7228 | 72.28% |
| Skin corrosion | - | 0.9618 | 96.18% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4053 | 40.53% |
| Micronuclear | + | 0.7348 | 73.48% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9206 | 92.06% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6573 | 65.73% |
| Acute Oral Toxicity (c) | III | 0.4536 | 45.36% |
| Estrogen receptor binding | + | 0.8751 | 87.51% |
| Androgen receptor binding | + | 0.7049 | 70.49% |
| Thyroid receptor binding | + | 0.7044 | 70.44% |
| Glucocorticoid receptor binding | + | 0.8679 | 86.79% |
| Aromatase binding | + | 0.6881 | 68.81% |
| PPAR gamma | + | 0.8297 | 82.97% |
| Honey bee toxicity | - | 0.8622 | 86.22% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5999 | 59.99% |
| Fish aquatic toxicity | + | 0.9664 | 96.64% |
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 | 99.03% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.56% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 94.51% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.32% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.35% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.16% | 94.45% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 89.35% | 94.42% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.21% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.76% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.00% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.77% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.69% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.97% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.51% | 96.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.37% | 96.21% |
| CHEMBL5994 | O00574 | C-X-C chemokine receptor type 6 | 80.35% | 90.00% |
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 | 139583581 |
| LOTUS | LTS0001833 |
| wikiData | Q75064156 |