4,6-Dihydroxy-7-formyl-3-methylcoumarin
| Internal ID | a499a538-4089-4377-8b5f-7ea29bce79cb |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 4-hydroxycoumarins |
| IUPAC Name | 4,6-dihydroxy-3-methyl-2-oxochromene-7-carbaldehyde |
| SMILES (Canonical) | CC1=C(C2=C(C=C(C(=C2)O)C=O)OC1=O)O |
| SMILES (Isomeric) | CC1=C(C2=C(C=C(C(=C2)O)C=O)OC1=O)O |
| InChI | InChI=1S/C11H8O5/c1-5-10(14)7-3-8(13)6(4-12)2-9(7)16-11(5)15/h2-4,13-14H,1H3 |
| InChI Key | IHYVHXNAQASRMF-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H8O5 |
| Molecular Weight | 220.18 g/mol |
| Exact Mass | 220.03717335 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.33 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9562 | 95.62% |
| Caco-2 | + | 0.5272 | 52.72% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7922 | 79.22% |
| OATP2B1 inhibitior | - | 0.7229 | 72.29% |
| OATP1B1 inhibitior | + | 0.7289 | 72.89% |
| OATP1B3 inhibitior | + | 0.9756 | 97.56% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9309 | 93.09% |
| P-glycoprotein inhibitior | - | 0.9623 | 96.23% |
| P-glycoprotein substrate | - | 0.8881 | 88.81% |
| CYP3A4 substrate | - | 0.5604 | 56.04% |
| CYP2C9 substrate | + | 0.6545 | 65.45% |
| CYP2D6 substrate | - | 0.8833 | 88.33% |
| CYP3A4 inhibition | - | 0.9148 | 91.48% |
| CYP2C9 inhibition | + | 0.6600 | 66.00% |
| CYP2C19 inhibition | - | 0.9395 | 93.95% |
| CYP2D6 inhibition | - | 0.9635 | 96.35% |
| CYP1A2 inhibition | - | 0.6124 | 61.24% |
| CYP2C8 inhibition | - | 0.8601 | 86.01% |
| CYP inhibitory promiscuity | - | 0.8696 | 86.96% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9713 | 97.13% |
| Carcinogenicity (trinary) | Non-required | 0.6465 | 64.65% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | + | 0.8611 | 86.11% |
| Skin irritation | + | 0.5325 | 53.25% |
| Skin corrosion | - | 0.9483 | 94.83% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8963 | 89.63% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9353 | 93.53% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7520 | 75.20% |
| Acute Oral Toxicity (c) | III | 0.4509 | 45.09% |
| Estrogen receptor binding | + | 0.6477 | 64.77% |
| Androgen receptor binding | + | 0.7307 | 73.07% |
| Thyroid receptor binding | - | 0.5450 | 54.50% |
| Glucocorticoid receptor binding | + | 0.6807 | 68.07% |
| Aromatase binding | + | 0.6337 | 63.37% |
| PPAR gamma | + | 0.6246 | 62.46% |
| Honey bee toxicity | - | 0.9389 | 93.89% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9690 | 96.90% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 99.10% | 98.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.02% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.74% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.49% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 93.92% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.35% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.74% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.21% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.61% | 99.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.25% | 93.65% |
| CHEMBL3194 | P02766 | Transthyretin | 86.19% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.69% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.85% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.11% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.76% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.24% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132281580 |
| LOTUS | LTS0201988 |
| wikiData | Q77387290 |