(8S)-8-[(2S)-4-chloro-2-hydroxy-3-oxohex-4-en-2-yl]-3-[(3R,4R)-4-hydroxy-3-methylpent-1-enyl]-5-methyl-7,8-dihydroisochromen-6-one
| Internal ID | 6ed7c3ba-8f71-4db3-878e-8312415d3c68 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (8S)-8-[(2S)-4-chloro-2-hydroxy-3-oxohex-4-en-2-yl]-3-[(3R,4R)-4-hydroxy-3-methylpent-1-enyl]-5-methyl-7,8-dihydroisochromen-6-one |
| SMILES (Canonical) | CC=C(C(=O)C(C)(C1CC(=O)C(=C2C1=COC(=C2)C=CC(C)C(C)O)C)O)Cl |
| SMILES (Isomeric) | CC=C(C(=O)[C@](C)([C@H]1CC(=O)C(=C2C1=COC(=C2)C=C[C@@H](C)[C@@H](C)O)C)O)Cl |
| InChI | InChI=1S/C22H27ClO5/c1-6-19(23)21(26)22(5,27)18-10-20(25)13(3)16-9-15(28-11-17(16)18)8-7-12(2)14(4)24/h6-9,11-12,14,18,24,27H,10H2,1-5H3/t12-,14-,18+,22+/m1/s1 |
| InChI Key | KLMQRLLJGPIKJE-QEVDUNBISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H27ClO5 |
| Molecular Weight | 406.90 g/mol |
| Exact Mass | 406.1547017 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.73 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (8S)-8-[(2S)-4-chloro-2-hydroxy-3-oxohex-4-en-2-yl]-3-[(3R,4R)-4-hydroxy-3-methylpent-1-enyl]-5-methyl-7,8-dihydroisochromen-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/671bf770-86be-11ee-82f0-9b08a616a83f.jpg "2D Structure of (8S)-8-[(2S)-4-chloro-2-hydroxy-3-oxohex-4-en-2-yl]-3-[(3R,4R)-4-hydroxy-3-methylpent-1-enyl]-5-methyl-7,8-dihydroisochromen-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.6369 | 63.69% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7561 | 75.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8024 | 80.24% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8567 | 85.67% |
| P-glycoprotein inhibitior | - | 0.5854 | 58.54% |
| P-glycoprotein substrate | - | 0.6023 | 60.23% |
| CYP3A4 substrate | + | 0.6452 | 64.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8790 | 87.90% |
| CYP3A4 inhibition | - | 0.8607 | 86.07% |
| CYP2C9 inhibition | - | 0.8222 | 82.22% |
| CYP2C19 inhibition | - | 0.8064 | 80.64% |
| CYP2D6 inhibition | - | 0.8649 | 86.49% |
| CYP1A2 inhibition | - | 0.8350 | 83.50% |
| CYP2C8 inhibition | + | 0.4464 | 44.64% |
| CYP inhibitory promiscuity | - | 0.8189 | 81.89% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8421 | 84.21% |
| Carcinogenicity (trinary) | Non-required | 0.4865 | 48.65% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.9707 | 97.07% |
| Skin irritation | - | 0.5513 | 55.13% |
| Skin corrosion | - | 0.8610 | 86.10% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3982 | 39.82% |
| Micronuclear | - | 0.5441 | 54.41% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.6942 | 69.42% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.5757 | 57.57% |
| Acute Oral Toxicity (c) | III | 0.5356 | 53.56% |
| Estrogen receptor binding | + | 0.7205 | 72.05% |
| Androgen receptor binding | + | 0.5978 | 59.78% |
| Thyroid receptor binding | + | 0.6821 | 68.21% |
| Glucocorticoid receptor binding | + | 0.5906 | 59.06% |
| Aromatase binding | - | 0.4941 | 49.41% |
| PPAR gamma | + | 0.8136 | 81.36% |
| Honey bee toxicity | - | 0.7775 | 77.75% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9340 | 93.40% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.85% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.69% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.61% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.30% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.63% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.75% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.75% | 89.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.94% | 99.23% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.81% | 85.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.47% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.82% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.72% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.57% | 96.61% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.22% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.10% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.95% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.44% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162868982 |
| LOTUS | LTS0014143 |
| wikiData | Q105142698 |