6-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-7-hydroxy-5-methoxy-3H-2-benzofuran-1-one
| Internal ID | bbb64e91-830b-4355-b6fb-cce4a047a8a1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 6-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-7-hydroxy-5-methoxy-3H-2-benzofuran-1-one |
| SMILES (Canonical) | CC(=CC(=O)CC(=CCC1=C(C=C2COC(=O)C2=C1O)OC)C)C |
| SMILES (Isomeric) | CC(=CC(=O)C/C(=C/CC1=C(C=C2COC(=O)C2=C1O)OC)/C)C |
| InChI | InChI=1S/C19H22O5/c1-11(2)7-14(20)8-12(3)5-6-15-16(23-4)9-13-10-24-19(22)17(13)18(15)21/h5,7,9,21H,6,8,10H2,1-4H3/b12-5+ |
| InChI Key | BFNRWRVOUBCLCW-LFYBBSHMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O5 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.49 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 6-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-7-hydroxy-5-methoxy-3H-2-benzofuran-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/6-2e-37-dimethyl-5-oxoocta-26-dienyl-7-hydroxy-5-methoxy-3h-2-benzofuran-1-one.jpg "2D Structure of 6-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-7-hydroxy-5-methoxy-3H-2-benzofuran-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.7785 | 77.85% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8162 | 81.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8910 | 89.10% |
| OATP1B3 inhibitior | + | 0.9242 | 92.42% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6475 | 64.75% |
| P-glycoprotein inhibitior | - | 0.6908 | 69.08% |
| P-glycoprotein substrate | - | 0.5664 | 56.64% |
| CYP3A4 substrate | + | 0.5937 | 59.37% |
| CYP2C9 substrate | - | 0.5903 | 59.03% |
| CYP2D6 substrate | - | 0.8608 | 86.08% |
| CYP3A4 inhibition | + | 0.5862 | 58.62% |
| CYP2C9 inhibition | + | 0.5430 | 54.30% |
| CYP2C19 inhibition | - | 0.5825 | 58.25% |
| CYP2D6 inhibition | - | 0.9090 | 90.90% |
| CYP1A2 inhibition | + | 0.8374 | 83.74% |
| CYP2C8 inhibition | - | 0.6088 | 60.88% |
| CYP inhibitory promiscuity | + | 0.5089 | 50.89% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6248 | 62.48% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.6118 | 61.18% |
| Skin irritation | - | 0.8455 | 84.55% |
| Skin corrosion | - | 0.9593 | 95.93% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5267 | 52.67% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6499 | 64.99% |
| skin sensitisation | - | 0.7440 | 74.40% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7001 | 70.01% |
| Acute Oral Toxicity (c) | II | 0.4350 | 43.50% |
| Estrogen receptor binding | + | 0.8289 | 82.89% |
| Androgen receptor binding | + | 0.6489 | 64.89% |
| Thyroid receptor binding | + | 0.5431 | 54.31% |
| Glucocorticoid receptor binding | + | 0.7005 | 70.05% |
| Aromatase binding | + | 0.6672 | 66.72% |
| PPAR gamma | + | 0.7724 | 77.24% |
| Honey bee toxicity | - | 0.8506 | 85.06% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 99.46% | 91.11% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 97.08% | 98.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.96% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.89% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.59% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.19% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.38% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.70% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.83% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.15% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.86% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.29% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.71% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.64% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.44% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.84% | 97.21% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.04% | 91.49% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.90% | 96.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.37% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11724174 |
| LOTUS | LTS0202693 |
| wikiData | Q77496517 |