methyl 5-chloro-8-(3-hydroxybutan-2-yl)-6a-methyl-3-(3-methylpent-1-enyl)-6-oxo-9aH-furo[2,3-h]isochromene-9-carboxylate
| Internal ID | 0a7c9feb-4393-4076-817f-d20f7502234c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | methyl 5-chloro-8-(3-hydroxybutan-2-yl)-6a-methyl-3-(3-methylpent-1-enyl)-6-oxo-9aH-furo[2,3-h]isochromene-9-carboxylate |
| SMILES (Canonical) | CCC(C)C=CC1=CC2=C(C(=O)C3(C(C2=CO1)C(=C(O3)C(C)C(C)O)C(=O)OC)C)Cl |
| SMILES (Isomeric) | CCC(C)C=CC1=CC2=C(C(=O)C3(C(C2=CO1)C(=C(O3)C(C)C(C)O)C(=O)OC)C)Cl |
| InChI | InChI=1S/C24H29ClO6/c1-7-12(2)8-9-15-10-16-17(11-30-15)19-18(23(28)29-6)21(13(3)14(4)26)31-24(19,5)22(27)20(16)25/h8-14,19,26H,7H2,1-6H3 |
| InChI Key | XINDMVOXUMLKKE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H29ClO6 |
| Molecular Weight | 448.90 g/mol |
| Exact Mass | 448.1652663 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.31 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of methyl 5-chloro-8-(3-hydroxybutan-2-yl)-6a-methyl-3-(3-methylpent-1-enyl)-6-oxo-9aH-furo[2,3-h]isochromene-9-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/a287f330-8626-11ee-aedd-77ea3a9e03fc.jpg "2D Structure of methyl 5-chloro-8-(3-hydroxybutan-2-yl)-6a-methyl-3-(3-methylpent-1-enyl)-6-oxo-9aH-furo[2,3-h]isochromene-9-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | + | 0.5716 | 57.16% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5978 | 59.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7902 | 79.02% |
| OATP1B3 inhibitior | + | 0.8184 | 81.84% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8476 | 84.76% |
| P-glycoprotein inhibitior | + | 0.6655 | 66.55% |
| P-glycoprotein substrate | - | 0.5990 | 59.90% |
| CYP3A4 substrate | + | 0.6990 | 69.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8786 | 87.86% |
| CYP3A4 inhibition | - | 0.5927 | 59.27% |
| CYP2C9 inhibition | - | 0.7336 | 73.36% |
| CYP2C19 inhibition | - | 0.7686 | 76.86% |
| CYP2D6 inhibition | - | 0.8842 | 88.42% |
| CYP1A2 inhibition | - | 0.8697 | 86.97% |
| CYP2C8 inhibition | + | 0.7187 | 71.87% |
| CYP inhibitory promiscuity | - | 0.5575 | 55.75% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8819 | 88.19% |
| Carcinogenicity (trinary) | Danger | 0.7434 | 74.34% |
| Eye corrosion | - | 0.9804 | 98.04% |
| Eye irritation | - | 0.9595 | 95.95% |
| Skin irritation | - | 0.6474 | 64.74% |
| Skin corrosion | - | 0.9179 | 91.79% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4231 | 42.31% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5728 | 57.28% |
| skin sensitisation | - | 0.7768 | 77.68% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4754 | 47.54% |
| Acute Oral Toxicity (c) | III | 0.5231 | 52.31% |
| Estrogen receptor binding | + | 0.8193 | 81.93% |
| Androgen receptor binding | + | 0.7571 | 75.71% |
| Thyroid receptor binding | + | 0.6839 | 68.39% |
| Glucocorticoid receptor binding | + | 0.8660 | 86.60% |
| Aromatase binding | + | 0.5431 | 54.31% |
| PPAR gamma | + | 0.7823 | 78.23% |
| Honey bee toxicity | - | 0.7526 | 75.26% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7252 | 72.52% |
| Fish aquatic toxicity | + | 0.9813 | 98.13% |
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 | 98.58% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.34% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.83% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.55% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.83% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.74% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.73% | 96.09% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 87.97% | 97.78% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.10% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.45% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.63% | 89.34% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.10% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.20% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.36% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.28% | 91.07% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.28% | 89.63% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.15% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.62% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.05% | 99.17% |
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 | 74956479 |
| LOTUS | LTS0186568 |
| wikiData | Q104201020 |