(2S)-4-[(E,4R,6R)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-8-enyl]-2-hydroxy-2H-furan-5-one
| Internal ID | bfd2e950-8008-4781-bfa1-cca18492e8c1 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (2S)-4-[(E,4R,6R)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-8-enyl]-2-hydroxy-2H-furan-5-one |
| SMILES (Canonical) | CC(CCCC1=CC(OC1=O)O)CC(CC(=CCCC2=COC=C2)C)O |
| SMILES (Isomeric) | C[C@H](CCCC1=C[C@H](OC1=O)O)C[C@H](C/C(=C/CCC2=COC=C2)/C)O |
| InChI | InChI=1S/C21H30O5/c1-15(5-3-7-17-9-10-25-14-17)11-19(22)12-16(2)6-4-8-18-13-20(23)26-21(18)24/h5,9-10,13-14,16,19-20,22-23H,3-4,6-8,11-12H2,1-2H3/b15-5+/t16-,19+,20+/m1/s1 |
| InChI Key | HKZBWXTURDYJCE-FJWMDBLJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O5 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 79.90 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.91 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of (2S)-4-[(E,4R,6R)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-8-enyl]-2-hydroxy-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/2s-4-e4r6r-11-furan-3-yl-6-hydroxy-48-dimethylundec-8-enyl-2-hydroxy-2h-furan-5-one.jpg "2D Structure of (2S)-4-[(E,4R,6R)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-8-enyl]-2-hydroxy-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9624 | 96.24% |
| Caco-2 | - | 0.5407 | 54.07% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7214 | 72.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7761 | 77.61% |
| OATP1B3 inhibitior | + | 0.9501 | 95.01% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8316 | 83.16% |
| P-glycoprotein inhibitior | - | 0.4450 | 44.50% |
| P-glycoprotein substrate | + | 0.5562 | 55.62% |
| CYP3A4 substrate | + | 0.6563 | 65.63% |
| CYP2C9 substrate | + | 0.6044 | 60.44% |
| CYP2D6 substrate | - | 0.8637 | 86.37% |
| CYP3A4 inhibition | - | 0.5073 | 50.73% |
| CYP2C9 inhibition | - | 0.8550 | 85.50% |
| CYP2C19 inhibition | - | 0.7316 | 73.16% |
| CYP2D6 inhibition | - | 0.9064 | 90.64% |
| CYP1A2 inhibition | - | 0.6298 | 62.98% |
| CYP2C8 inhibition | - | 0.7256 | 72.56% |
| CYP inhibitory promiscuity | - | 0.8283 | 82.83% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8739 | 87.39% |
| Carcinogenicity (trinary) | Non-required | 0.5517 | 55.17% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9254 | 92.54% |
| Skin irritation | - | 0.5442 | 54.42% |
| Skin corrosion | - | 0.9373 | 93.73% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6537 | 65.37% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8079 | 80.79% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6410 | 64.10% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5747 | 57.47% |
| Acute Oral Toxicity (c) | III | 0.3531 | 35.31% |
| Estrogen receptor binding | + | 0.6885 | 68.85% |
| Androgen receptor binding | + | 0.5218 | 52.18% |
| Thyroid receptor binding | + | 0.5263 | 52.63% |
| Glucocorticoid receptor binding | - | 0.5636 | 56.36% |
| Aromatase binding | - | 0.5599 | 55.99% |
| PPAR gamma | + | 0.5741 | 57.41% |
| Honey bee toxicity | - | 0.7568 | 75.68% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9827 | 98.27% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.51% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.17% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.48% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.77% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.51% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.31% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.89% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.34% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.73% | 86.33% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 85.72% | 92.51% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.28% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.01% | 96.09% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.59% | 96.37% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.40% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163187942 |
| LOTUS | LTS0052411 |
| wikiData | Q105030026 |