7-Hydroxy-3-(2-hydroxypropyl)-5,6-dimethylisochromen-1-one
| Internal ID | 6522d762-6090-4513-8530-bf7bd3093ff8 |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 7-hydroxy-3-(2-hydroxypropyl)-5,6-dimethylisochromen-1-one |
| SMILES (Canonical) | CC1=C2C=C(OC(=O)C2=CC(=C1C)O)CC(C)O |
| SMILES (Isomeric) | CC1=C2C=C(OC(=O)C2=CC(=C1C)O)CC(C)O |
| InChI | InChI=1S/C14H16O4/c1-7(15)4-10-5-11-8(2)9(3)13(16)6-12(11)14(17)18-10/h5-7,15-16H,4H2,1-3H3 |
| InChI Key | DPATWVFAIKWKPY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H16O4 |
| Molecular Weight | 248.27 g/mol |
| Exact Mass | 248.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9677 | 96.77% |
| Caco-2 | + | 0.9210 | 92.10% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6632 | 66.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8964 | 89.64% |
| OATP1B3 inhibitior | + | 0.8953 | 89.53% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7915 | 79.15% |
| P-glycoprotein inhibitior | - | 0.9413 | 94.13% |
| P-glycoprotein substrate | - | 0.9026 | 90.26% |
| CYP3A4 substrate | - | 0.6129 | 61.29% |
| CYP2C9 substrate | - | 0.5537 | 55.37% |
| CYP2D6 substrate | - | 0.8295 | 82.95% |
| CYP3A4 inhibition | - | 0.9218 | 92.18% |
| CYP2C9 inhibition | - | 0.8916 | 89.16% |
| CYP2C19 inhibition | - | 0.9396 | 93.96% |
| CYP2D6 inhibition | - | 0.9093 | 90.93% |
| CYP1A2 inhibition | - | 0.5223 | 52.23% |
| CYP2C8 inhibition | - | 0.9037 | 90.37% |
| CYP inhibitory promiscuity | - | 0.8744 | 87.44% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Non-required | 0.6193 | 61.93% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.7436 | 74.36% |
| Skin irritation | - | 0.7459 | 74.59% |
| Skin corrosion | - | 0.9698 | 96.98% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6726 | 67.26% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5783 | 57.83% |
| skin sensitisation | - | 0.8610 | 86.10% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8864 | 88.64% |
| Acute Oral Toxicity (c) | III | 0.3617 | 36.17% |
| Estrogen receptor binding | + | 0.6794 | 67.94% |
| Androgen receptor binding | + | 0.6021 | 60.21% |
| Thyroid receptor binding | - | 0.6302 | 63.02% |
| Glucocorticoid receptor binding | + | 0.5838 | 58.38% |
| Aromatase binding | + | 0.6834 | 68.34% |
| PPAR gamma | + | 0.6143 | 61.43% |
| Honey bee toxicity | - | 0.9603 | 96.03% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.9515 | 95.15% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.29% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.12% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.29% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.70% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.45% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.26% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.33% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.64% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.97% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.78% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.83% | 93.65% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.51% | 83.57% |
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| PubChem | 132487072 |
| LOTUS | LTS0265141 |
| wikiData | Q103818598 |