Furan-3-ylmethyl 8-(2-methoxy-4-methyl-5-oxofuran-2-yl)-3,7-dimethylocta-2,6-dienoate
| Internal ID | 0a317fe3-770e-4742-b813-05813f49c2cc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | furan-3-ylmethyl 8-(2-methoxy-4-methyl-5-oxofuran-2-yl)-3,7-dimethylocta-2,6-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H26O6/c1-15(10-19(22)26-14-18-8-9-25-13-18)6-5-7-16(2)11-21(24-4)12-17(3)20(23)27-21/h7-10,12-13H,5-6,11,14H2,1-4H3 |
| InChI Key | UCSUUUDHPKKOSU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O6 |
| Molecular Weight | 374.40 g/mol |
| Exact Mass | 374.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 75.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.23 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9695 | 96.95% |
| Caco-2 | + | 0.5530 | 55.30% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7897 | 78.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8149 | 81.49% |
| OATP1B3 inhibitior | + | 0.9517 | 95.17% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9442 | 94.42% |
| P-glycoprotein inhibitior | + | 0.7431 | 74.31% |
| P-glycoprotein substrate | - | 0.6638 | 66.38% |
| CYP3A4 substrate | + | 0.6665 | 66.65% |
| CYP2C9 substrate | - | 0.6044 | 60.44% |
| CYP2D6 substrate | - | 0.8931 | 89.31% |
| CYP3A4 inhibition | - | 0.5389 | 53.89% |
| CYP2C9 inhibition | - | 0.8100 | 81.00% |
| CYP2C19 inhibition | - | 0.7840 | 78.40% |
| CYP2D6 inhibition | - | 0.9270 | 92.70% |
| CYP1A2 inhibition | - | 0.5955 | 59.55% |
| CYP2C8 inhibition | + | 0.6790 | 67.90% |
| CYP inhibitory promiscuity | - | 0.8293 | 82.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8628 | 86.28% |
| Carcinogenicity (trinary) | Non-required | 0.6152 | 61.52% |
| Eye corrosion | - | 0.9804 | 98.04% |
| Eye irritation | - | 0.9393 | 93.93% |
| Skin irritation | - | 0.7101 | 71.01% |
| Skin corrosion | - | 0.9711 | 97.11% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9502 | 95.02% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5607 | 56.07% |
| skin sensitisation | - | 0.8888 | 88.88% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5110 | 51.10% |
| Acute Oral Toxicity (c) | III | 0.5051 | 50.51% |
| Estrogen receptor binding | + | 0.6957 | 69.57% |
| Androgen receptor binding | + | 0.6253 | 62.53% |
| Thyroid receptor binding | + | 0.6075 | 60.75% |
| Glucocorticoid receptor binding | + | 0.6984 | 69.84% |
| Aromatase binding | + | 0.6475 | 64.75% |
| PPAR gamma | + | 0.7297 | 72.97% |
| Honey bee toxicity | - | 0.7567 | 75.67% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9868 | 98.68% |
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 | 95.95% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.21% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.96% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.41% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.40% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.88% | 99.17% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 90.83% | 92.51% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.47% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.32% | 89.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.56% | 82.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.01% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.82% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.27% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.54% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74028397 |
| LOTUS | LTS0166165 |
| wikiData | Q105270110 |