7-Hydroxy-3-methoxy-8-(3-methylbut-2-enyl)chromen-2-one
| Internal ID | 4303b1da-4cb7-418f-a6c4-44aec0d33325 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins |
| IUPAC Name | 7-hydroxy-3-methoxy-8-(3-methylbut-2-enyl)chromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16O4/c1-9(2)4-6-11-12(16)7-5-10-8-13(18-3)15(17)19-14(10)11/h4-5,7-8,16H,6H2,1-3H3 |
| InChI Key | WGNZKMQKDHDVMZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H16O4 |
| Molecular Weight | 260.28 g/mol |
| Exact Mass | 260.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | + | 0.6832 | 68.32% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6405 | 64.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9251 | 92.51% |
| OATP1B3 inhibitior | + | 0.8887 | 88.87% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5095 | 50.95% |
| P-glycoprotein inhibitior | - | 0.7510 | 75.10% |
| P-glycoprotein substrate | - | 0.9101 | 91.01% |
| CYP3A4 substrate | - | 0.5634 | 56.34% |
| CYP2C9 substrate | - | 0.6172 | 61.72% |
| CYP2D6 substrate | - | 0.8048 | 80.48% |
| CYP3A4 inhibition | - | 0.8846 | 88.46% |
| CYP2C9 inhibition | - | 0.5326 | 53.26% |
| CYP2C19 inhibition | + | 0.8312 | 83.12% |
| CYP2D6 inhibition | - | 0.6697 | 66.97% |
| CYP1A2 inhibition | + | 0.6910 | 69.10% |
| CYP2C8 inhibition | - | 0.6914 | 69.14% |
| CYP inhibitory promiscuity | + | 0.6680 | 66.80% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6563 | 65.63% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | + | 0.5637 | 56.37% |
| Skin irritation | - | 0.7438 | 74.38% |
| Skin corrosion | - | 0.9700 | 97.00% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6334 | 63.34% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.6802 | 68.02% |
| skin sensitisation | - | 0.8178 | 81.78% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6593 | 65.93% |
| Acute Oral Toxicity (c) | III | 0.6444 | 64.44% |
| Estrogen receptor binding | + | 0.9346 | 93.46% |
| Androgen receptor binding | + | 0.7000 | 70.00% |
| Thyroid receptor binding | + | 0.6524 | 65.24% |
| Glucocorticoid receptor binding | + | 0.8900 | 89.00% |
| Aromatase binding | + | 0.8033 | 80.33% |
| PPAR gamma | + | 0.8321 | 83.21% |
| Honey bee toxicity | - | 0.8907 | 89.07% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9920 | 99.20% |
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 | 98.93% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.67% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.38% | 94.00% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 90.72% | 98.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.44% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.06% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.35% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.11% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.25% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.84% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.44% | 94.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.12% | 90.20% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.40% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.41% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14466224 |
| LOTUS | LTS0058564 |
| wikiData | Q105304665 |