(6aR,9S,9aS)-5-chloro-9-[(2R,3S)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3R)-3-methylpent-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
| Internal ID | 764c49d4-6def-45d4-8445-5aff11ad35e4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (6aR,9S,9aS)-5-chloro-9-[(2R,3S)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3R)-3-methylpent-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H27ClO6/c1-6-11(2)7-8-14-9-15-16(10-29-14)18-17(20(26)12(3)13(4)25)22(28)30-23(18,5)21(27)19(15)24/h7-13,17-18,25H,6H2,1-5H3/b8-7+/t11-,12-,13+,17+,18-,23-/m1/s1 |
| InChI Key | DLQPRUDQTOCNPH-JDZDWDBLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H27ClO6 |
| Molecular Weight | 434.90 g/mol |
| Exact Mass | 434.1496163 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.60 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (6aR,9S,9aS)-5-chloro-9-[(2R,3S)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3R)-3-methylpent-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/fa764df0-85a5-11ee-aa30-b3accbf06e11.jpg "2D Structure of (6aR,9S,9aS)-5-chloro-9-[(2R,3S)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3R)-3-methylpent-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | + | 0.5380 | 53.80% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5978 | 59.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7869 | 78.69% |
| OATP1B3 inhibitior | + | 0.8773 | 87.73% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8592 | 85.92% |
| P-glycoprotein inhibitior | - | 0.4538 | 45.38% |
| P-glycoprotein substrate | - | 0.6692 | 66.92% |
| CYP3A4 substrate | + | 0.6563 | 65.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8908 | 89.08% |
| CYP3A4 inhibition | - | 0.7047 | 70.47% |
| CYP2C9 inhibition | - | 0.6825 | 68.25% |
| CYP2C19 inhibition | - | 0.7803 | 78.03% |
| CYP2D6 inhibition | - | 0.9027 | 90.27% |
| CYP1A2 inhibition | - | 0.8408 | 84.08% |
| CYP2C8 inhibition | + | 0.6433 | 64.33% |
| CYP inhibitory promiscuity | - | 0.6771 | 67.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8819 | 88.19% |
| Carcinogenicity (trinary) | Danger | 0.7245 | 72.45% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | - | 0.9630 | 96.30% |
| Skin irritation | - | 0.5683 | 56.83% |
| Skin corrosion | - | 0.8898 | 88.98% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3734 | 37.34% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5530 | 55.30% |
| skin sensitisation | - | 0.7446 | 74.46% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7041 | 70.41% |
| Acute Oral Toxicity (c) | III | 0.5163 | 51.63% |
| Estrogen receptor binding | + | 0.7731 | 77.31% |
| Androgen receptor binding | + | 0.7421 | 74.21% |
| Thyroid receptor binding | + | 0.5994 | 59.94% |
| Glucocorticoid receptor binding | + | 0.7452 | 74.52% |
| Aromatase binding | - | 0.5331 | 53.31% |
| PPAR gamma | + | 0.7051 | 70.51% |
| Honey bee toxicity | - | 0.7889 | 78.89% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6552 | 65.52% |
| Fish aquatic toxicity | + | 0.9886 | 98.86% |
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 | 96.67% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.58% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.33% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.99% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.31% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.81% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.31% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.74% | 96.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.63% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.80% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.34% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.72% | 96.61% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 86.53% | 96.12% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.38% | 90.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.31% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.09% | 89.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.43% | 85.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.04% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163017787 |
| LOTUS | LTS0250172 |
| wikiData | Q104984569 |