methyl 5-chloro-8-(3-hydroxybutan-2-yl)-3-(4-hydroxy-3-methylpent-1-enyl)-6a-methyl-6-oxo-9aH-furo[2,3-h]isochromene-9-carboxylate
| Internal ID | 55b6ca9d-f17d-431f-b1bd-38bfb61277b0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | methyl 5-chloro-8-(3-hydroxybutan-2-yl)-3-(4-hydroxy-3-methylpent-1-enyl)-6a-methyl-6-oxo-9aH-furo[2,3-h]isochromene-9-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H29ClO7/c1-11(13(3)26)7-8-15-9-16-17(10-31-15)19-18(23(29)30-6)21(12(2)14(4)27)32-24(19,5)22(28)20(16)25/h7-14,19,26-27H,1-6H3 |
| InChI Key | CGWXACIDXWJQKF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H29ClO7 |
| Molecular Weight | 464.90 g/mol |
| Exact Mass | 464.1601810 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.28 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of methyl 5-chloro-8-(3-hydroxybutan-2-yl)-3-(4-hydroxy-3-methylpent-1-enyl)-6a-methyl-6-oxo-9aH-furo[2,3-h]isochromene-9-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f08cf480-861a-11ee-b8ea-ef050d31a56c.jpg "2D Structure of methyl 5-chloro-8-(3-hydroxybutan-2-yl)-3-(4-hydroxy-3-methylpent-1-enyl)-6a-methyl-6-oxo-9aH-furo[2,3-h]isochromene-9-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9828 | 98.28% |
| Caco-2 | + | 0.5185 | 51.85% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7056 | 70.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8247 | 82.47% |
| OATP1B3 inhibitior | + | 0.8690 | 86.90% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8551 | 85.51% |
| P-glycoprotein inhibitior | + | 0.6223 | 62.23% |
| P-glycoprotein substrate | - | 0.6488 | 64.88% |
| CYP3A4 substrate | + | 0.7107 | 71.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8858 | 88.58% |
| CYP3A4 inhibition | - | 0.7945 | 79.45% |
| CYP2C9 inhibition | - | 0.8180 | 81.80% |
| CYP2C19 inhibition | - | 0.7878 | 78.78% |
| CYP2D6 inhibition | - | 0.8873 | 88.73% |
| CYP1A2 inhibition | - | 0.8683 | 86.83% |
| CYP2C8 inhibition | + | 0.6864 | 68.64% |
| CYP inhibitory promiscuity | - | 0.5690 | 56.90% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8619 | 86.19% |
| Carcinogenicity (trinary) | Danger | 0.8338 | 83.38% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.9504 | 95.04% |
| Skin irritation | - | 0.6378 | 63.78% |
| Skin corrosion | - | 0.9199 | 91.99% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5719 | 57.19% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6228 | 62.28% |
| skin sensitisation | - | 0.7908 | 79.08% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6289 | 62.89% |
| Acute Oral Toxicity (c) | III | 0.4706 | 47.06% |
| Estrogen receptor binding | + | 0.8108 | 81.08% |
| Androgen receptor binding | + | 0.7479 | 74.79% |
| Thyroid receptor binding | + | 0.6939 | 69.39% |
| Glucocorticoid receptor binding | + | 0.7929 | 79.29% |
| Aromatase binding | + | 0.5494 | 54.94% |
| PPAR gamma | + | 0.7452 | 74.52% |
| Honey bee toxicity | - | 0.7572 | 75.72% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6627 | 66.27% |
| Fish aquatic toxicity | + | 0.9571 | 95.71% |
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 | 98.69% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.48% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.70% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.70% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.47% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.60% | 86.92% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.25% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.34% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.37% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.15% | 97.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.41% | 92.88% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 82.98% | 97.78% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.57% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.32% | 96.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.21% | 100.00% |
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 | 74956478 |
| LOTUS | LTS0114852 |
| wikiData | Q103817736 |