2H-1-Benzopyran-2-one, 7-[[(2E)-3,7-dimethyl-2,6-octadienyl]oxy]-
| Internal ID | 8bfa23e4-64a8-4a59-8863-251b881be3fb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 7-(3,7-dimethylocta-2,6-dienoxy)chromen-2-one |
| SMILES (Canonical) | CC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C |
| SMILES (Isomeric) | CC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C |
| InChI | InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3 |
| InChI Key | RSDDHGSKLOSQFK-UHFFFAOYSA-N |
| Popularity | 90 references in papers |
| Molecular Formula | C19H22O3 |
| Molecular Weight | 298.40 g/mol |
| Exact Mass | 298.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.86 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one |
| 7-(3,7-dimethylocta-2,6-dienoxy)-1-benzopyran-2-one |
| AKOS028108959 |
| FT-0621413 |
| 7-[(3,7-Dimethyl-2,6-octadienyl)oxy]cumarin |
| Q27165180 |
| 7-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-2H-1-benzopyran-2-one |
![2D Structure of 2H-1-Benzopyran-2-one, 7-[[(2E)-3,7-dimethyl-2,6-octadienyl]oxy]-](https://plantaedb.com/storage/docs/compounds/2023/07/2h-1-benzopyran-2-one-7-2e-37-dimethyl-26-octadienyloxy-.jpg "2D Structure of 2H-1-Benzopyran-2-one, 7-[[(2E)-3,7-dimethyl-2,6-octadienyl]oxy]-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | + | 0.8414 | 84.14% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6909 | 69.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8570 | 85.70% |
| OATP1B3 inhibitior | + | 0.9098 | 90.98% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8944 | 89.44% |
| P-glycoprotein inhibitior | - | 0.5158 | 51.58% |
| P-glycoprotein substrate | - | 0.9129 | 91.29% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6607 | 66.07% |
| CYP2D6 substrate | - | 0.8073 | 80.73% |
| CYP3A4 inhibition | - | 0.7255 | 72.55% |
| CYP2C9 inhibition | + | 0.7543 | 75.43% |
| CYP2C19 inhibition | + | 0.9269 | 92.69% |
| CYP2D6 inhibition | - | 0.5087 | 50.87% |
| CYP1A2 inhibition | + | 0.9441 | 94.41% |
| CYP2C8 inhibition | - | 0.7766 | 77.66% |
| CYP inhibitory promiscuity | + | 0.7378 | 73.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6493 | 64.93% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.8353 | 83.53% |
| Skin irritation | - | 0.8138 | 81.38% |
| Skin corrosion | - | 0.9714 | 97.14% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8804 | 88.04% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5292 | 52.92% |
| skin sensitisation | - | 0.7506 | 75.06% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5899 | 58.99% |
| Acute Oral Toxicity (c) | III | 0.5773 | 57.73% |
| Estrogen receptor binding | + | 0.8250 | 82.50% |
| Androgen receptor binding | + | 0.8315 | 83.15% |
| Thyroid receptor binding | - | 0.5509 | 55.09% |
| Glucocorticoid receptor binding | + | 0.6453 | 64.53% |
| Aromatase binding | + | 0.7696 | 76.96% |
| PPAR gamma | + | 0.7679 | 76.79% |
| Honey bee toxicity | - | 0.8854 | 88.54% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL2039 | P27338 | Monoamine oxidase B | 98.70% | 92.51% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.24% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.20% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.62% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.67% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.50% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.38% | 94.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 91.85% | 83.57% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.82% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.59% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.49% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.31% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.93% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.62% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 400073 |
| NPASS | NPC289014 |
| LOTUS | LTS0166429 |
| wikiData | Q27165180 |