3-(3-Chloro-2-hydroxypropyl)-8-hydroxy-6-methoxyisochromen-1-one
| Internal ID | c9437b47-0b13-4393-90c8-7dcfa394c424 |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 3-(3-chloro-2-hydroxypropyl)-8-hydroxy-6-methoxyisochromen-1-one |
| SMILES (Canonical) | COC1=CC(=C2C(=C1)C=C(OC2=O)CC(CCl)O)O |
| SMILES (Isomeric) | COC1=CC(=C2C(=C1)C=C(OC2=O)CC(CCl)O)O |
| InChI | InChI=1S/C13H13ClO5/c1-18-9-2-7-3-10(4-8(15)6-14)19-13(17)12(7)11(16)5-9/h2-3,5,8,15-16H,4,6H2,1H3 |
| InChI Key | VFFGPZNMSGJRRP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H13ClO5 |
| Molecular Weight | 284.69 g/mol |
| Exact Mass | 284.0451512 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9809 | 98.09% |
| Caco-2 | + | 0.7293 | 72.93% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6692 | 66.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8896 | 88.96% |
| OATP1B3 inhibitior | + | 0.9292 | 92.92% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6601 | 66.01% |
| P-glycoprotein inhibitior | - | 0.8727 | 87.27% |
| P-glycoprotein substrate | - | 0.8611 | 86.11% |
| CYP3A4 substrate | + | 0.5221 | 52.21% |
| CYP2C9 substrate | + | 0.6371 | 63.71% |
| CYP2D6 substrate | - | 0.8279 | 82.79% |
| CYP3A4 inhibition | - | 0.6670 | 66.70% |
| CYP2C9 inhibition | - | 0.8386 | 83.86% |
| CYP2C19 inhibition | - | 0.7037 | 70.37% |
| CYP2D6 inhibition | - | 0.8317 | 83.17% |
| CYP1A2 inhibition | + | 0.5666 | 56.66% |
| CYP2C8 inhibition | - | 0.7384 | 73.84% |
| CYP inhibitory promiscuity | - | 0.7120 | 71.20% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8231 | 82.31% |
| Carcinogenicity (trinary) | Non-required | 0.4853 | 48.53% |
| Eye corrosion | - | 0.8516 | 85.16% |
| Eye irritation | - | 0.7898 | 78.98% |
| Skin irritation | - | 0.7645 | 76.45% |
| Skin corrosion | - | 0.9366 | 93.66% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7583 | 75.83% |
| Micronuclear | + | 0.6659 | 66.59% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| skin sensitisation | - | 0.9145 | 91.45% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5413 | 54.13% |
| Acute Oral Toxicity (c) | III | 0.7011 | 70.11% |
| Estrogen receptor binding | + | 0.6334 | 63.34% |
| Androgen receptor binding | + | 0.7783 | 77.83% |
| Thyroid receptor binding | + | 0.5828 | 58.28% |
| Glucocorticoid receptor binding | + | 0.7020 | 70.20% |
| Aromatase binding | + | 0.7379 | 73.79% |
| PPAR gamma | + | 0.8800 | 88.00% |
| Honey bee toxicity | - | 0.8614 | 86.14% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.7402 | 74.02% |
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 | 98.77% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.95% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.93% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.49% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.20% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.05% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.02% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.76% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.93% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.82% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.41% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.66% | 86.92% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.29% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.14% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.36% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.32% | 96.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.43% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162888099 |
| LOTUS | LTS0018465 |
| wikiData | Q104199309 |