3-(2,4-Dihydroxypentyl)-8-hydroxy-6-methoxyisochromen-1-one
| Internal ID | cc238808-c3c8-4832-a03e-8487ed78892d |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 3-(2,4-dihydroxypentyl)-8-hydroxy-6-methoxyisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O6/c1-8(16)3-10(17)6-12-5-9-4-11(20-2)7-13(18)14(9)15(19)21-12/h4-5,7-8,10,16-18H,3,6H2,1-2H3 |
| InChI Key | CXVPYCSNJZJTRF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O6 |
| Molecular Weight | 294.30 g/mol |
| Exact Mass | 294.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.18 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| AKOS040738196 |
| NCGC00381346-01!3-(2,4-dihydroxypentyl)-8-hydroxy-6-methoxyisochromen-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8359 | 83.59% |
| Caco-2 | + | 0.6880 | 68.80% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5194 | 51.94% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8786 | 87.86% |
| OATP1B3 inhibitior | + | 0.9165 | 91.65% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6856 | 68.56% |
| P-glycoprotein inhibitior | - | 0.8514 | 85.14% |
| P-glycoprotein substrate | - | 0.8146 | 81.46% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.6609 | 66.09% |
| CYP2D6 substrate | - | 0.8339 | 83.39% |
| CYP3A4 inhibition | + | 0.6039 | 60.39% |
| CYP2C9 inhibition | - | 0.7362 | 73.62% |
| CYP2C19 inhibition | - | 0.7992 | 79.92% |
| CYP2D6 inhibition | - | 0.6852 | 68.52% |
| CYP1A2 inhibition | - | 0.5732 | 57.32% |
| CYP2C8 inhibition | - | 0.7784 | 77.84% |
| CYP inhibitory promiscuity | - | 0.5973 | 59.73% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5834 | 58.34% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.8474 | 84.74% |
| Skin irritation | - | 0.7867 | 78.67% |
| Skin corrosion | - | 0.9523 | 95.23% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8045 | 80.45% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5415 | 54.15% |
| skin sensitisation | - | 0.9052 | 90.52% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7592 | 75.92% |
| Acute Oral Toxicity (c) | III | 0.4993 | 49.93% |
| Estrogen receptor binding | + | 0.7026 | 70.26% |
| Androgen receptor binding | + | 0.7962 | 79.62% |
| Thyroid receptor binding | + | 0.5383 | 53.83% |
| Glucocorticoid receptor binding | + | 0.7152 | 71.52% |
| Aromatase binding | + | 0.7942 | 79.42% |
| PPAR gamma | + | 0.7704 | 77.04% |
| Honey bee toxicity | - | 0.8900 | 89.00% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8057 | 80.57% |
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 | 98.24% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.70% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.95% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.47% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.16% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.84% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.67% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.45% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.31% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.00% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.75% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.38% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.83% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.23% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.17% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75411939 |
| LOTUS | LTS0154228 |
| wikiData | Q105103400 |