6-hydroxy-1-methoxy-8-methyl-2-(3-methylbuta-1,3-dienyl)-10H-benzo[b][1,5]benzodioxocin-12-one
| Internal ID | 4c5932a1-3fee-4a7c-8dd4-1b9c0afbaf41 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers |
| IUPAC Name | 6-hydroxy-1-methoxy-8-methyl-2-(3-methylbuta-1,3-dienyl)-10H-benzo[b][1,5]benzodioxocin-12-one |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)OC3=C(C(=C(C=C3)C=CC(=C)C)OC)C(=O)OC2 |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)OC3=C(C(=C(C=C3)C=CC(=C)C)OC)C(=O)OC2 |
| InChI | InChI=1S/C21H20O5/c1-12(2)5-6-14-7-8-17-18(20(14)24-4)21(23)25-11-15-9-13(3)10-16(22)19(15)26-17/h5-10,22H,1,11H2,2-4H3 |
| InChI Key | XBAIUNZIMJALOJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O5 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.76 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 6-hydroxy-1-methoxy-8-methyl-2-(3-methylbuta-1,3-dienyl)-10H-benzo[b][1,5]benzodioxocin-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/6-hydroxy-1-methoxy-8-methyl-2-3-methylbuta-13-dienyl-10h-benzob15benzodioxocin-12-one.jpg "2D Structure of 6-hydroxy-1-methoxy-8-methyl-2-(3-methylbuta-1,3-dienyl)-10H-benzo[b][1,5]benzodioxocin-12-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9652 | 96.52% |
| Caco-2 | + | 0.7714 | 77.14% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6830 | 68.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9032 | 90.32% |
| OATP1B3 inhibitior | + | 0.9308 | 93.08% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8406 | 84.06% |
| P-glycoprotein inhibitior | - | 0.5430 | 54.30% |
| P-glycoprotein substrate | - | 0.8507 | 85.07% |
| CYP3A4 substrate | + | 0.5952 | 59.52% |
| CYP2C9 substrate | - | 0.6044 | 60.44% |
| CYP2D6 substrate | - | 0.8198 | 81.98% |
| CYP3A4 inhibition | + | 0.5571 | 55.71% |
| CYP2C9 inhibition | - | 0.5089 | 50.89% |
| CYP2C19 inhibition | + | 0.7442 | 74.42% |
| CYP2D6 inhibition | - | 0.8553 | 85.53% |
| CYP1A2 inhibition | + | 0.5958 | 59.58% |
| CYP2C8 inhibition | + | 0.5521 | 55.21% |
| CYP inhibitory promiscuity | + | 0.6958 | 69.58% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6001 | 60.01% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | + | 0.5373 | 53.73% |
| Skin irritation | - | 0.7469 | 74.69% |
| Skin corrosion | - | 0.9711 | 97.11% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5543 | 55.43% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.6994 | 69.94% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5942 | 59.42% |
| Acute Oral Toxicity (c) | II | 0.4458 | 44.58% |
| Estrogen receptor binding | + | 0.8206 | 82.06% |
| Androgen receptor binding | + | 0.7940 | 79.40% |
| Thyroid receptor binding | + | 0.6863 | 68.63% |
| Glucocorticoid receptor binding | + | 0.6160 | 61.60% |
| Aromatase binding | - | 0.6056 | 60.56% |
| PPAR gamma | + | 0.7826 | 78.26% |
| Honey bee toxicity | - | 0.7806 | 78.06% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 | 99.80% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.24% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.42% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.27% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.28% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.65% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.54% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.23% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.35% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.34% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.98% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.71% | 93.40% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.57% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.47% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.06% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.68% | 99.17% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 82.26% | 98.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.19% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.16% | 91.19% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.33% | 93.99% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 80.21% | 81.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 78071781 |
| LOTUS | LTS0071514 |
| wikiData | Q104200810 |