5-(3,7-dimethylocta-2,6-dienyl)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-3H-isoindol-1-one
| Internal ID | 4017f633-d778-4e3a-82c4-a0fd4028c51d |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 5-(3,7-dimethylocta-2,6-dienyl)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-3H-isoindol-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H33NO4/c1-18(2)6-5-7-19(3)8-13-22-25(32-4)16-23-24(26(22)30)17-28(27(23)31)15-14-20-9-11-21(29)12-10-20/h6,8-12,16,29-30H,5,7,13-15,17H2,1-4H3 |
| InChI Key | FLSSXXIBSVDSKS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H33NO4 |
| Molecular Weight | 435.60 g/mol |
| Exact Mass | 435.24095853 g/mol |
| Topological Polar Surface Area (TPSA) | 70.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.54 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 5-(3,7-dimethylocta-2,6-dienyl)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-3H-isoindol-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/5-37-dimethylocta-26-dienyl-4-hydroxy-2-2-4-hydroxyphenylethyl-6-methoxy-3h-isoindol-1-one.jpg "2D Structure of 5-(3,7-dimethylocta-2,6-dienyl)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-3H-isoindol-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | + | 0.5574 | 55.74% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7529 | 75.29% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8495 | 84.95% |
| OATP1B3 inhibitior | + | 0.9219 | 92.19% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9499 | 94.99% |
| P-glycoprotein inhibitior | + | 0.8776 | 87.76% |
| P-glycoprotein substrate | + | 0.5405 | 54.05% |
| CYP3A4 substrate | + | 0.6610 | 66.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7962 | 79.62% |
| CYP3A4 inhibition | + | 0.5487 | 54.87% |
| CYP2C9 inhibition | - | 0.8711 | 87.11% |
| CYP2C19 inhibition | - | 0.8018 | 80.18% |
| CYP2D6 inhibition | - | 0.8239 | 82.39% |
| CYP1A2 inhibition | - | 0.7217 | 72.17% |
| CYP2C8 inhibition | + | 0.6557 | 65.57% |
| CYP inhibitory promiscuity | - | 0.7620 | 76.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5948 | 59.48% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9093 | 90.93% |
| Skin irritation | - | 0.7901 | 79.01% |
| Skin corrosion | - | 0.9326 | 93.26% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4070 | 40.70% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8746 | 87.46% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8762 | 87.62% |
| Acute Oral Toxicity (c) | III | 0.6752 | 67.52% |
| Estrogen receptor binding | + | 0.8107 | 81.07% |
| Androgen receptor binding | + | 0.7835 | 78.35% |
| Thyroid receptor binding | + | 0.5999 | 59.99% |
| Glucocorticoid receptor binding | + | 0.7454 | 74.54% |
| Aromatase binding | + | 0.6208 | 62.08% |
| PPAR gamma | + | 0.6977 | 69.77% |
| Honey bee toxicity | - | 0.6985 | 69.85% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9901 | 99.01% |
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 | 98.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.54% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.69% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.80% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.33% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.14% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.66% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.78% | 92.08% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.28% | 95.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.21% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.03% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.29% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.33% | 97.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.38% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.57% | 90.71% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.32% | 85.00% |
| CHEMBL1795185 | Q58F21 | Bromodomain testis-specific protein | 84.81% | 89.76% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.26% | 96.95% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 83.24% | 95.34% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.99% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.51% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.10% | 85.14% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 80.54% | 97.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.42% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162816042 |
| LOTUS | LTS0177089 |
| wikiData | Q104166516 |