3-(2,3-Dihydroxypropyl)-8-hydroxy-6-methoxyisochromen-1-one
| Internal ID | f11e475e-50c3-48f2-a849-f25afc153baa |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 3-(2,3-dihydroxypropyl)-8-hydroxy-6-methoxyisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H14O6/c1-18-9-2-7-3-10(4-8(15)6-14)19-13(17)12(7)11(16)5-9/h2-3,5,8,14-16H,4,6H2,1H3 |
| InChI Key | BINZCYYNWOVDRD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H14O6 |
| Molecular Weight | 266.25 g/mol |
| Exact Mass | 266.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.40 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| MEGxm0_000133 |
| ACon0_001043 |
| AKOS040740027 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9097 | 90.97% |
| Caco-2 | + | 0.6023 | 60.23% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6351 | 63.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8996 | 89.96% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8356 | 83.56% |
| P-glycoprotein inhibitior | - | 0.9039 | 90.39% |
| P-glycoprotein substrate | - | 0.8651 | 86.51% |
| CYP3A4 substrate | - | 0.5193 | 51.93% |
| CYP2C9 substrate | - | 0.5436 | 54.36% |
| CYP2D6 substrate | - | 0.8330 | 83.30% |
| CYP3A4 inhibition | - | 0.9188 | 91.88% |
| CYP2C9 inhibition | - | 0.9613 | 96.13% |
| CYP2C19 inhibition | - | 0.8632 | 86.32% |
| CYP2D6 inhibition | - | 0.9137 | 91.37% |
| CYP1A2 inhibition | - | 0.6218 | 62.18% |
| CYP2C8 inhibition | - | 0.8022 | 80.22% |
| CYP inhibitory promiscuity | - | 0.9064 | 90.64% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6324 | 63.24% |
| Eye corrosion | - | 0.9786 | 97.86% |
| Eye irritation | - | 0.6197 | 61.97% |
| Skin irritation | - | 0.8073 | 80.73% |
| Skin corrosion | - | 0.9679 | 96.79% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7749 | 77.49% |
| Micronuclear | + | 0.5933 | 59.33% |
| Hepatotoxicity | - | 0.6040 | 60.40% |
| skin sensitisation | - | 0.9066 | 90.66% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7570 | 75.70% |
| Acute Oral Toxicity (c) | III | 0.7746 | 77.46% |
| Estrogen receptor binding | + | 0.5489 | 54.89% |
| Androgen receptor binding | + | 0.7282 | 72.82% |
| Thyroid receptor binding | - | 0.5871 | 58.71% |
| Glucocorticoid receptor binding | + | 0.6884 | 68.84% |
| Aromatase binding | + | 0.7465 | 74.65% |
| PPAR gamma | + | 0.7960 | 79.60% |
| Honey bee toxicity | - | 0.8895 | 88.95% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.5584 | 55.84% |
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 | 98.41% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.30% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.86% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.73% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.51% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.89% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.52% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.14% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.97% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.65% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.27% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.78% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.86% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.42% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.22% | 95.50% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.13% | 92.68% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23815311 |
| LOTUS | LTS0089499 |
| wikiData | Q103816777 |