1-Methoxy-4-methyl-3-oxo-5-(1,3,3-trimethylcyclohexyl)-1,4-dihydroisochromene-8-carbaldehyde
| Internal ID | cf35b200-cfde-4ebd-822f-a7c0e5c70884 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 1-methoxy-4-methyl-3-oxo-5-(1,3,3-trimethylcyclohexyl)-1,4-dihydroisochromene-8-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O4/c1-13-16-15(21(4)10-6-9-20(2,3)12-21)8-7-14(11-22)17(16)19(24-5)25-18(13)23/h7-8,11,13,19H,6,9-10,12H2,1-5H3 |
| InChI Key | JPOSXCXBSAWZPA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O4 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9844 | 98.44% |
| Caco-2 | + | 0.8560 | 85.60% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7638 | 76.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8335 | 83.35% |
| OATP1B3 inhibitior | + | 0.9705 | 97.05% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7842 | 78.42% |
| P-glycoprotein inhibitior | - | 0.5899 | 58.99% |
| P-glycoprotein substrate | - | 0.7035 | 70.35% |
| CYP3A4 substrate | + | 0.6438 | 64.38% |
| CYP2C9 substrate | - | 0.6085 | 60.85% |
| CYP2D6 substrate | - | 0.8696 | 86.96% |
| CYP3A4 inhibition | - | 0.7200 | 72.00% |
| CYP2C9 inhibition | - | 0.7038 | 70.38% |
| CYP2C19 inhibition | - | 0.7438 | 74.38% |
| CYP2D6 inhibition | - | 0.9546 | 95.46% |
| CYP1A2 inhibition | - | 0.6621 | 66.21% |
| CYP2C8 inhibition | - | 0.7264 | 72.64% |
| CYP inhibitory promiscuity | - | 0.9135 | 91.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7254 | 72.54% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | - | 0.8592 | 85.92% |
| Skin irritation | - | 0.7770 | 77.70% |
| Skin corrosion | - | 0.9423 | 94.23% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7676 | 76.76% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5570 | 55.70% |
| skin sensitisation | - | 0.8979 | 89.79% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5783 | 57.83% |
| Acute Oral Toxicity (c) | III | 0.4922 | 49.22% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.8667 | 86.67% |
| Thyroid receptor binding | + | 0.6693 | 66.93% |
| Glucocorticoid receptor binding | + | 0.5378 | 53.78% |
| Aromatase binding | - | 0.5772 | 57.72% |
| PPAR gamma | + | 0.6448 | 64.48% |
| Honey bee toxicity | - | 0.7885 | 78.85% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.34% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.78% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.88% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.20% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.58% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.28% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.09% | 93.40% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.81% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.70% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.87% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.20% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.88% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.02% | 90.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.10% | 94.80% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.78% | 90.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.54% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.54% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.49% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.68% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.34% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.30% | 97.25% |
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 | 72970845 |
| LOTUS | LTS0268278 |
| wikiData | Q105133048 |