6-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-5-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
| Internal ID | 37975dce-3954-48d7-87ce-a1569f06ca83 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 6-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-5-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one |
| SMILES (Canonical) | CC(=CCCC(=CCC1=C(C=C2CN(C(=O)C2=C1O)CCC3=CC=CC=C3)OC)C)C |
| SMILES (Isomeric) | CC(=CCCC(=CCC1=C(C=C2CN(C(=O)C2=C1O)CCC3=CC=CC=C3)OC)C)C |
| InChI | InChI=1S/C27H33NO3/c1-19(2)9-8-10-20(3)13-14-23-24(31-4)17-22-18-28(27(30)25(22)26(23)29)16-15-21-11-6-5-7-12-21/h5-7,9,11-13,17,29H,8,10,14-16,18H2,1-4H3 |
| InChI Key | ULSKNVPXNYBAQZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H33NO3 |
| Molecular Weight | 419.60 g/mol |
| Exact Mass | 419.24604391 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 5.83 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | + | 0.6309 | 63.09% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7934 | 79.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8464 | 84.64% |
| OATP1B3 inhibitior | + | 0.9282 | 92.82% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9483 | 94.83% |
| P-glycoprotein inhibitior | + | 0.9339 | 93.39% |
| P-glycoprotein substrate | - | 0.5454 | 54.54% |
| CYP3A4 substrate | + | 0.6573 | 65.73% |
| CYP2C9 substrate | - | 0.5858 | 58.58% |
| CYP2D6 substrate | - | 0.8232 | 82.32% |
| CYP3A4 inhibition | - | 0.5957 | 59.57% |
| CYP2C9 inhibition | - | 0.8376 | 83.76% |
| CYP2C19 inhibition | - | 0.7888 | 78.88% |
| CYP2D6 inhibition | - | 0.7592 | 75.92% |
| CYP1A2 inhibition | - | 0.5914 | 59.14% |
| CYP2C8 inhibition | + | 0.5851 | 58.51% |
| CYP inhibitory promiscuity | - | 0.6683 | 66.83% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6136 | 61.36% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9328 | 93.28% |
| Skin irritation | - | 0.7869 | 78.69% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | - | 0.6528 | 65.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6939 | 69.39% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8742 | 87.42% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8319 | 83.19% |
| Acute Oral Toxicity (c) | III | 0.6807 | 68.07% |
| Estrogen receptor binding | + | 0.8382 | 83.82% |
| Androgen receptor binding | + | 0.7131 | 71.31% |
| Thyroid receptor binding | + | 0.5638 | 56.38% |
| Glucocorticoid receptor binding | + | 0.7299 | 72.99% |
| Aromatase binding | - | 0.5153 | 51.53% |
| PPAR gamma | + | 0.7436 | 74.36% |
| Honey bee toxicity | - | 0.7660 | 76.60% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9898 | 98.98% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.12% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.57% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.33% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.33% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.47% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.97% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.81% | 92.08% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.04% | 97.21% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.98% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.43% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.16% | 90.00% |
| CHEMBL1795185 | Q58F21 | Bromodomain testis-specific protein | 86.04% | 89.76% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.04% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.36% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.86% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.56% | 96.95% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.28% | 92.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.67% | 93.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.15% | 94.73% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.64% | 95.17% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.48% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162973372 |
| LOTUS | LTS0251831 |
| wikiData | Q105275319 |