2-(4,8-Dimethylnona-3,7-dienyl)-5-hydroxy-2-methyl-6,7-dihydropyrano[3,2-f]isoindol-8-one
| Internal ID | 22b9eb39-373a-43dd-9a92-4a4734c20b7e |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 2-(4,8-dimethylnona-3,7-dienyl)-5-hydroxy-2-methyl-6,7-dihydropyrano[3,2-f]isoindol-8-one |
| SMILES (Canonical) | CC(=CCCC(=CCCC1(C=CC2=C(O1)C=C3C(=C2O)CNC3=O)C)C)C |
| SMILES (Isomeric) | CC(=CCCC(=CCCC1(C=CC2=C(O1)C=C3C(=C2O)CNC3=O)C)C)C |
| InChI | InChI=1S/C23H29NO3/c1-15(2)7-5-8-16(3)9-6-11-23(4)12-10-17-20(27-23)13-18-19(21(17)25)14-24-22(18)26/h7,9-10,12-13,25H,5-6,8,11,14H2,1-4H3,(H,24,26) |
| InChI Key | LMXNIMPKTGEKNK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H29NO3 |
| Molecular Weight | 367.50 g/mol |
| Exact Mass | 367.21474379 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.27 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-(4,8-Dimethylnona-3,7-dienyl)-5-hydroxy-2-methyl-6,7-dihydropyrano[3,2-f]isoindol-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-48-dimethylnona-37-dienyl-5-hydroxy-2-methyl-67-dihydropyrano32-fisoindol-8-one.jpg "2D Structure of 2-(4,8-Dimethylnona-3,7-dienyl)-5-hydroxy-2-methyl-6,7-dihydropyrano[3,2-f]isoindol-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9889 | 98.89% |
| Caco-2 | + | 0.5111 | 51.11% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7794 | 77.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8312 | 83.12% |
| OATP1B3 inhibitior | + | 0.9306 | 93.06% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6567 | 65.67% |
| BSEP inhibitior | + | 0.8876 | 88.76% |
| P-glycoprotein inhibitior | + | 0.6223 | 62.23% |
| P-glycoprotein substrate | + | 0.5499 | 54.99% |
| CYP3A4 substrate | + | 0.6454 | 64.54% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.8333 | 83.33% |
| CYP3A4 inhibition | - | 0.9112 | 91.12% |
| CYP2C9 inhibition | - | 0.7239 | 72.39% |
| CYP2C19 inhibition | - | 0.7318 | 73.18% |
| CYP2D6 inhibition | - | 0.8501 | 85.01% |
| CYP1A2 inhibition | - | 0.6491 | 64.91% |
| CYP2C8 inhibition | - | 0.5971 | 59.71% |
| CYP inhibitory promiscuity | - | 0.5266 | 52.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5920 | 59.20% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.8380 | 83.80% |
| Skin irritation | - | 0.7752 | 77.52% |
| Skin corrosion | - | 0.9276 | 92.76% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6636 | 66.36% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8010 | 80.10% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7735 | 77.35% |
| Acute Oral Toxicity (c) | III | 0.6164 | 61.64% |
| Estrogen receptor binding | + | 0.8457 | 84.57% |
| Androgen receptor binding | - | 0.5499 | 54.99% |
| Thyroid receptor binding | + | 0.7305 | 73.05% |
| Glucocorticoid receptor binding | + | 0.7030 | 70.30% |
| Aromatase binding | + | 0.7267 | 72.67% |
| PPAR gamma | + | 0.8838 | 88.38% |
| Honey bee toxicity | - | 0.8294 | 82.94% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9317 | 93.17% |
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 | 99.79% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.08% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.78% | 94.45% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 96.40% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.67% | 89.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 93.62% | 85.30% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.13% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.21% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.75% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.17% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.78% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.49% | 90.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.07% | 95.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.24% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.48% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.43% | 92.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.25% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.00% | 95.89% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.46% | 83.10% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 83.39% | 80.96% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.16% | 96.77% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.89% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.79% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162816569 |
| LOTUS | LTS0191490 |
| wikiData | Q104171112 |