2-(5,7-Dimethoxy-2-oxochromen-8-yl)acetaldehyde
| Internal ID | 73f4ee3b-3347-4ece-a84a-820366641bf4 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 2-(5,7-dimethoxy-2-oxochromen-8-yl)acetaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H12O5/c1-16-10-7-11(17-2)9(5-6-14)13-8(10)3-4-12(15)18-13/h3-4,6-7H,5H2,1-2H3 |
| InChI Key | QRXWQDFUTLGHRQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H12O5 |
| Molecular Weight | 248.23 g/mol |
| Exact Mass | 248.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9713 | 97.13% |
| Caco-2 | + | 0.6994 | 69.94% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6517 | 65.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8731 | 87.31% |
| OATP1B3 inhibitior | + | 0.9814 | 98.14% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7023 | 70.23% |
| P-glycoprotein inhibitior | - | 0.8228 | 82.28% |
| P-glycoprotein substrate | - | 0.6912 | 69.12% |
| CYP3A4 substrate | - | 0.5892 | 58.92% |
| CYP2C9 substrate | - | 0.8186 | 81.86% |
| CYP2D6 substrate | - | 0.8040 | 80.40% |
| CYP3A4 inhibition | - | 0.7643 | 76.43% |
| CYP2C9 inhibition | + | 0.6323 | 63.23% |
| CYP2C19 inhibition | - | 0.5789 | 57.89% |
| CYP2D6 inhibition | - | 0.9216 | 92.16% |
| CYP1A2 inhibition | + | 0.8062 | 80.62% |
| CYP2C8 inhibition | - | 0.6592 | 65.92% |
| CYP inhibitory promiscuity | + | 0.6111 | 61.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9613 | 96.13% |
| Carcinogenicity (trinary) | Non-required | 0.6669 | 66.69% |
| Eye corrosion | - | 0.9597 | 95.97% |
| Eye irritation | + | 0.6146 | 61.46% |
| Skin irritation | - | 0.8528 | 85.28% |
| Skin corrosion | - | 0.9750 | 97.50% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.6859 | 68.59% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.9232 | 92.32% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8177 | 81.77% |
| Acute Oral Toxicity (c) | III | 0.4170 | 41.70% |
| Estrogen receptor binding | + | 0.6614 | 66.14% |
| Androgen receptor binding | + | 0.7669 | 76.69% |
| Thyroid receptor binding | - | 0.5787 | 57.87% |
| Glucocorticoid receptor binding | + | 0.6602 | 66.02% |
| Aromatase binding | + | 0.6948 | 69.48% |
| PPAR gamma | - | 0.5360 | 53.60% |
| Honey bee toxicity | - | 0.7997 | 79.97% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9419 | 94.19% |
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 | 96.08% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.16% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.54% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.51% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.86% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.30% | 94.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.87% | 89.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.35% | 94.73% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 82.24% | 98.11% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.75% | 94.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101914294 |
| LOTUS | LTS0092286 |
| wikiData | Q105226734 |