3-(2,3-Dihydroxypropyl)-6,8-dihydroxyisochromen-1-one
| Internal ID | 8080e67d-7d23-4bd4-920e-87b82f232a95 |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 3-(2,3-dihydroxypropyl)-6,8-dihydroxyisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H12O6/c13-5-8(15)3-9-2-6-1-7(14)4-10(16)11(6)12(17)18-9/h1-2,4,8,13-16H,3,5H2 |
| InChI Key | VILYFHCPBMAWFN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H12O6 |
| Molecular Weight | 252.22 g/mol |
| Exact Mass | 252.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.10 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| AKOS040739341 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7911 | 79.11% |
| Caco-2 | + | 0.5154 | 51.54% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4747 | 47.47% |
| OATP2B1 inhibitior | - | 0.7054 | 70.54% |
| OATP1B1 inhibitior | + | 0.9080 | 90.80% |
| OATP1B3 inhibitior | + | 0.9208 | 92.08% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9382 | 93.82% |
| P-glycoprotein inhibitior | - | 0.9614 | 96.14% |
| P-glycoprotein substrate | - | 0.9095 | 90.95% |
| CYP3A4 substrate | - | 0.5693 | 56.93% |
| CYP2C9 substrate | + | 0.6496 | 64.96% |
| CYP2D6 substrate | - | 0.8452 | 84.52% |
| CYP3A4 inhibition | - | 0.8819 | 88.19% |
| CYP2C9 inhibition | - | 0.9878 | 98.78% |
| CYP2C19 inhibition | - | 0.9543 | 95.43% |
| CYP2D6 inhibition | - | 0.9409 | 94.09% |
| CYP1A2 inhibition | - | 0.8869 | 88.69% |
| CYP2C8 inhibition | - | 0.8293 | 82.93% |
| CYP inhibitory promiscuity | - | 0.9471 | 94.71% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6720 | 67.20% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | + | 0.7662 | 76.62% |
| Skin irritation | - | 0.7489 | 74.89% |
| Skin corrosion | - | 0.9676 | 96.76% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8444 | 84.44% |
| Micronuclear | + | 0.5233 | 52.33% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8520 | 85.20% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7763 | 77.63% |
| Acute Oral Toxicity (c) | III | 0.4255 | 42.55% |
| Estrogen receptor binding | + | 0.5606 | 56.06% |
| Androgen receptor binding | + | 0.7348 | 73.48% |
| Thyroid receptor binding | - | 0.6156 | 61.56% |
| Glucocorticoid receptor binding | + | 0.7748 | 77.48% |
| Aromatase binding | + | 0.6522 | 65.22% |
| PPAR gamma | + | 0.8198 | 81.98% |
| Honey bee toxicity | - | 0.8776 | 87.76% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.4838 | 48.38% |
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 | 97.89% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.53% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.41% | 99.15% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 87.37% | 96.12% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.27% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.65% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.52% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.98% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.91% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.35% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74343897 |
| LOTUS | LTS0141359 |
| wikiData | Q104199462 |