(3S)-8-hydroxy-6-oxo-3-pentyl-3,4-dihydroisochromene-7-carboxylic acid
| Internal ID | 9cf48160-addc-408c-8736-44759d8ab3c8 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | (3S)-8-hydroxy-6-oxo-3-pentyl-3,4-dihydroisochromene-7-carboxylic acid |
| SMILES (Canonical) | CCCCCC1CC2=CC(=O)C(=C(C2=CO1)O)C(=O)O |
| SMILES (Isomeric) | CCCCC[C@H]1CC2=CC(=O)C(=C(C2=CO1)O)C(=O)O |
| InChI | InChI=1S/C15H18O5/c1-2-3-4-5-10-6-9-7-12(16)13(15(18)19)14(17)11(9)8-20-10/h7-8,10,17H,2-6H2,1H3,(H,18,19)/t10-/m0/s1 |
| InChI Key | KPYJKXACXGIDBE-JTQLQIEISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O5 |
| Molecular Weight | 278.30 g/mol |
| Exact Mass | 278.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.65 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9317 | 93.17% |
| Caco-2 | + | 0.5987 | 59.87% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5498 | 54.98% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.7411 | 74.11% |
| OATP1B3 inhibitior | + | 0.9613 | 96.13% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | - | 0.9448 | 94.48% |
| P-glycoprotein inhibitior | - | 0.9735 | 97.35% |
| P-glycoprotein substrate | - | 0.5897 | 58.97% |
| CYP3A4 substrate | + | 0.5530 | 55.30% |
| CYP2C9 substrate | - | 0.5868 | 58.68% |
| CYP2D6 substrate | - | 0.9002 | 90.02% |
| CYP3A4 inhibition | + | 0.7784 | 77.84% |
| CYP2C9 inhibition | - | 0.9246 | 92.46% |
| CYP2C19 inhibition | - | 0.8728 | 87.28% |
| CYP2D6 inhibition | - | 0.8967 | 89.67% |
| CYP1A2 inhibition | - | 0.7651 | 76.51% |
| CYP2C8 inhibition | - | 0.6271 | 62.71% |
| CYP inhibitory promiscuity | - | 0.7472 | 74.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6425 | 64.25% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | + | 0.6081 | 60.81% |
| Skin irritation | + | 0.5108 | 51.08% |
| Skin corrosion | - | 0.9169 | 91.69% |
| Ames mutagenesis | - | 0.7778 | 77.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6352 | 63.52% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5193 | 51.93% |
| skin sensitisation | - | 0.8122 | 81.22% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6538 | 65.38% |
| Acute Oral Toxicity (c) | III | 0.4827 | 48.27% |
| Estrogen receptor binding | + | 0.7865 | 78.65% |
| Androgen receptor binding | + | 0.7000 | 70.00% |
| Thyroid receptor binding | - | 0.5172 | 51.72% |
| Glucocorticoid receptor binding | + | 0.5740 | 57.40% |
| Aromatase binding | - | 0.6609 | 66.09% |
| PPAR gamma | + | 0.8799 | 87.99% |
| Honey bee toxicity | - | 0.9749 | 97.49% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5160 | 51.60% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.67% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.79% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.47% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.86% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.19% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.06% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.71% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.70% | 93.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.61% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.73% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.91% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.93% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.91% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101281386 |
| LOTUS | LTS0061358 |
| wikiData | Q105144419 |