6-[8-(5-Ethyl-4-hydroxy-2-methoxy-3,4-dimethyloxolan-3-yl)octa-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one
| Internal ID | 6d896d27-97af-4ed7-abb7-83345834049b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Pentoses |
| IUPAC Name | 6-[8-(5-ethyl-4-hydroxy-2-methoxy-3,4-dimethyloxolan-3-yl)octa-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O6/c1-7-20-24(4,26)23(3,22(28-6)30-20)15-13-11-9-8-10-12-14-18-17(2)19(27-5)16-21(25)29-18/h8-16,20,22,26H,7H2,1-6H3 |
| InChI Key | XJLVGLQWWKSJQC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H32O6 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.18 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 6-[8-(5-Ethyl-4-hydroxy-2-methoxy-3,4-dimethyloxolan-3-yl)octa-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3b315660-853e-11ee-9187-8f3fa0b183d3.jpg "2D Structure of 6-[8-(5-Ethyl-4-hydroxy-2-methoxy-3,4-dimethyloxolan-3-yl)octa-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9777 | 97.77% |
| Caco-2 | - | 0.6523 | 65.23% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7272 | 72.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8593 | 85.93% |
| OATP1B3 inhibitior | + | 0.8331 | 83.31% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9433 | 94.33% |
| P-glycoprotein inhibitior | + | 0.7910 | 79.10% |
| P-glycoprotein substrate | - | 0.6677 | 66.77% |
| CYP3A4 substrate | + | 0.6087 | 60.87% |
| CYP2C9 substrate | - | 0.6086 | 60.86% |
| CYP2D6 substrate | - | 0.8667 | 86.67% |
| CYP3A4 inhibition | - | 0.7734 | 77.34% |
| CYP2C9 inhibition | - | 0.8358 | 83.58% |
| CYP2C19 inhibition | - | 0.6484 | 64.84% |
| CYP2D6 inhibition | - | 0.9391 | 93.91% |
| CYP1A2 inhibition | - | 0.7960 | 79.60% |
| CYP2C8 inhibition | + | 0.5337 | 53.37% |
| CYP inhibitory promiscuity | - | 0.6575 | 65.75% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4843 | 48.43% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.9718 | 97.18% |
| Skin irritation | - | 0.7358 | 73.58% |
| Skin corrosion | - | 0.9343 | 93.43% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9024 | 90.24% |
| Micronuclear | - | 0.6141 | 61.41% |
| Hepatotoxicity | + | 0.5775 | 57.75% |
| skin sensitisation | - | 0.7278 | 72.78% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7092 | 70.92% |
| Acute Oral Toxicity (c) | III | 0.4936 | 49.36% |
| Estrogen receptor binding | + | 0.8519 | 85.19% |
| Androgen receptor binding | + | 0.6684 | 66.84% |
| Thyroid receptor binding | + | 0.7176 | 71.76% |
| Glucocorticoid receptor binding | + | 0.6035 | 60.35% |
| Aromatase binding | + | 0.7410 | 74.10% |
| PPAR gamma | + | 0.7733 | 77.33% |
| Honey bee toxicity | - | 0.8363 | 83.63% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9019 | 90.19% |
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 | 96.77% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.24% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.44% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.14% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.59% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.88% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.56% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.44% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.31% | 92.94% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.17% | 91.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.00% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.23% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.54% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.33% | 96.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.31% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.22% | 94.73% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.77% | 97.28% |
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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| There are no matching plants. |
| PubChem | 139583890 |
| LOTUS | LTS0257471 |
| wikiData | Q75068858 |