5-methoxy-2,8-dimethyl-2-(4-methyl-2-oxopent-3-enyl)-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one
| Internal ID | 19dfc7b0-39e5-47ab-b87f-802dadf6ca70 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 5-methoxy-2,8-dimethyl-2-(4-methyl-2-oxopent-3-enyl)-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one |
| SMILES (Canonical) | CC(=CC(=O)CC1(CCC2=C(C=C3C(=C2O1)CN(C3=O)C)OC)C)C |
| SMILES (Isomeric) | CC(=CC(=O)CC1(CCC2=C(C=C3C(=C2O1)CN(C3=O)C)OC)C)C |
| InChI | InChI=1S/C20H25NO4/c1-12(2)8-13(22)10-20(3)7-6-14-17(24-5)9-15-16(18(14)25-20)11-21(4)19(15)23/h8-9H,6-7,10-11H2,1-5H3 |
| InChI Key | ZUAZNPFUSGIPBP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H25NO4 |
| Molecular Weight | 343.40 g/mol |
| Exact Mass | 343.17835828 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.29 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 5-methoxy-2,8-dimethyl-2-(4-methyl-2-oxopent-3-enyl)-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/5-methoxy-28-dimethyl-2-4-methyl-2-oxopent-3-enyl-49-dihydro-3h-pyrano23-eisoindol-7-one.jpg "2D Structure of 5-methoxy-2,8-dimethyl-2-(4-methyl-2-oxopent-3-enyl)-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9773 | 97.73% |
| Caco-2 | + | 0.9264 | 92.64% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7234 | 72.34% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.9126 | 91.26% |
| OATP1B3 inhibitior | + | 0.9315 | 93.15% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6203 | 62.03% |
| P-glycoprotein inhibitior | - | 0.6348 | 63.48% |
| P-glycoprotein substrate | - | 0.6287 | 62.87% |
| CYP3A4 substrate | + | 0.6506 | 65.06% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.8526 | 85.26% |
| CYP3A4 inhibition | - | 0.6789 | 67.89% |
| CYP2C9 inhibition | - | 0.8759 | 87.59% |
| CYP2C19 inhibition | - | 0.7867 | 78.67% |
| CYP2D6 inhibition | - | 0.9036 | 90.36% |
| CYP1A2 inhibition | - | 0.6622 | 66.22% |
| CYP2C8 inhibition | - | 0.6198 | 61.98% |
| CYP inhibitory promiscuity | - | 0.8670 | 86.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5485 | 54.85% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.7384 | 73.84% |
| Skin irritation | - | 0.8043 | 80.43% |
| Skin corrosion | - | 0.9221 | 92.21% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3628 | 36.28% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.6101 | 61.01% |
| skin sensitisation | - | 0.8573 | 85.73% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6133 | 61.33% |
| Acute Oral Toxicity (c) | III | 0.6412 | 64.12% |
| Estrogen receptor binding | + | 0.6569 | 65.69% |
| Androgen receptor binding | + | 0.5983 | 59.83% |
| Thyroid receptor binding | + | 0.5917 | 59.17% |
| Glucocorticoid receptor binding | + | 0.5792 | 57.92% |
| Aromatase binding | - | 0.6055 | 60.55% |
| PPAR gamma | + | 0.5484 | 54.84% |
| Honey bee toxicity | - | 0.7974 | 79.74% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9789 | 97.89% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.57% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.24% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.02% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.31% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.62% | 90.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.29% | 83.82% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 90.16% | 89.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.40% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.36% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.49% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.29% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.71% | 85.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.85% | 93.40% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.16% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.44% | 99.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.88% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682502 |
| LOTUS | LTS0083105 |
| wikiData | Q105383452 |