7-Hydroxy-3-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-4-(3-methylbut-2-enyl)-2,3-dihydroisoindol-1-one
| Internal ID | 4db0a8ba-ddb3-467d-adc0-b8823fde99df |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 7-hydroxy-3-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-4-(3-methylbut-2-enyl)-2,3-dihydroisoindol-1-one |
| SMILES (Canonical) | CC1=CC(=C2C(=C1)OCC(O2)C(C)(C)O)C3C4=C(C=CC(=C4C(=O)N3)O)CC=C(C)C |
| SMILES (Isomeric) | CC1=CC(=C2C(=C1)OCC(O2)C(C)(C)O)C3C4=C(C=CC(=C4C(=O)N3)O)CC=C(C)C |
| InChI | InChI=1S/C25H29NO5/c1-13(2)6-7-15-8-9-17(27)21-20(15)22(26-24(21)28)16-10-14(3)11-18-23(16)31-19(12-30-18)25(4,5)29/h6,8-11,19,22,27,29H,7,12H2,1-5H3,(H,26,28) |
| InChI Key | FMZQVUPZAJIUSS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H29NO5 |
| Molecular Weight | 423.50 g/mol |
| Exact Mass | 423.20457303 g/mol |
| Topological Polar Surface Area (TPSA) | 88.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.95 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 7-Hydroxy-3-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-4-(3-methylbut-2-enyl)-2,3-dihydroisoindol-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/22718f60-8539-11ee-8b44-8d7aedc963fe.jpg "2D Structure of 7-Hydroxy-3-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-4-(3-methylbut-2-enyl)-2,3-dihydroisoindol-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9822 | 98.22% |
| Caco-2 | - | 0.5480 | 54.80% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7224 | 72.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8975 | 89.75% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9343 | 93.43% |
| P-glycoprotein inhibitior | + | 0.7828 | 78.28% |
| P-glycoprotein substrate | + | 0.5367 | 53.67% |
| CYP3A4 substrate | + | 0.6153 | 61.53% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8524 | 85.24% |
| CYP3A4 inhibition | - | 0.9044 | 90.44% |
| CYP2C9 inhibition | - | 0.5857 | 58.57% |
| CYP2C19 inhibition | - | 0.6906 | 69.06% |
| CYP2D6 inhibition | - | 0.8734 | 87.34% |
| CYP1A2 inhibition | - | 0.5577 | 55.77% |
| CYP2C8 inhibition | + | 0.4629 | 46.29% |
| CYP inhibitory promiscuity | + | 0.6330 | 63.30% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5942 | 59.42% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9028 | 90.28% |
| Skin irritation | - | 0.7927 | 79.27% |
| Skin corrosion | - | 0.9338 | 93.38% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5998 | 59.98% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8191 | 81.91% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6542 | 65.42% |
| Acute Oral Toxicity (c) | III | 0.5701 | 57.01% |
| Estrogen receptor binding | + | 0.9068 | 90.68% |
| Androgen receptor binding | + | 0.7689 | 76.89% |
| Thyroid receptor binding | + | 0.6691 | 66.91% |
| Glucocorticoid receptor binding | + | 0.8606 | 86.06% |
| Aromatase binding | + | 0.7344 | 73.44% |
| PPAR gamma | + | 0.9013 | 90.13% |
| Honey bee toxicity | - | 0.7877 | 78.77% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8948 | 89.48% |
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 | 99.41% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.01% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.53% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.47% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.51% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.31% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.41% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.43% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.41% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.85% | 94.80% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.78% | 90.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.76% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.50% | 86.33% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.85% | 83.10% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.74% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.97% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814940 |
| LOTUS | LTS0178637 |
| wikiData | Q104166552 |