(2S)-5-[(2R,5E,7E,9R,10R,11E)-2,10-dihydroxy-5,9,11-trimethyltrideca-5,7,11-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one
| Internal ID | 7ecd9ff2-3ad4-4c0d-ad7a-b2737a14b9bb |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (2S)-5-[(2R,5E,7E,9R,10R,11E)-2,10-dihydroxy-5,9,11-trimethyltrideca-5,7,11-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O5/c1-7-15(3)20(24)16(4)10-8-9-14(2)11-12-18(23)13-19-17(5)21(25)22(6,26)27-19/h7-10,16,18,20,23-24,26H,11-13H2,1-6H3/b10-8+,14-9+,15-7+/t16-,18-,20+,22+/m1/s1 |
| InChI Key | OQJGVHFFWCZBBJ-GUCOCANJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H34O5 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.57 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (2S)-5-[(2R,5E,7E,9R,10R,11E)-2,10-dihydroxy-5,9,11-trimethyltrideca-5,7,11-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/dabfc9e0-8655-11ee-909a-f54794b8eb73.jpg "2D Structure of (2S)-5-[(2R,5E,7E,9R,10R,11E)-2,10-dihydroxy-5,9,11-trimethyltrideca-5,7,11-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9116 | 91.16% |
| Caco-2 | - | 0.6033 | 60.33% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6282 | 62.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8389 | 83.89% |
| OATP1B3 inhibitior | + | 0.9476 | 94.76% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6514 | 65.14% |
| P-glycoprotein inhibitior | - | 0.5751 | 57.51% |
| P-glycoprotein substrate | - | 0.6890 | 68.90% |
| CYP3A4 substrate | + | 0.6250 | 62.50% |
| CYP2C9 substrate | - | 0.8107 | 81.07% |
| CYP2D6 substrate | - | 0.8609 | 86.09% |
| CYP3A4 inhibition | - | 0.6684 | 66.84% |
| CYP2C9 inhibition | - | 0.8582 | 85.82% |
| CYP2C19 inhibition | - | 0.6122 | 61.22% |
| CYP2D6 inhibition | - | 0.9383 | 93.83% |
| CYP1A2 inhibition | - | 0.7388 | 73.88% |
| CYP2C8 inhibition | - | 0.7950 | 79.50% |
| CYP inhibitory promiscuity | - | 0.8961 | 89.61% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9428 | 94.28% |
| Carcinogenicity (trinary) | Non-required | 0.5674 | 56.74% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9754 | 97.54% |
| Skin irritation | + | 0.5827 | 58.27% |
| Skin corrosion | - | 0.8954 | 89.54% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8689 | 86.89% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5585 | 55.85% |
| skin sensitisation | - | 0.8228 | 82.28% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5905 | 59.05% |
| Acute Oral Toxicity (c) | III | 0.4329 | 43.29% |
| Estrogen receptor binding | + | 0.5522 | 55.22% |
| Androgen receptor binding | - | 0.5092 | 50.92% |
| Thyroid receptor binding | + | 0.7059 | 70.59% |
| Glucocorticoid receptor binding | + | 0.6772 | 67.72% |
| Aromatase binding | - | 0.5424 | 54.24% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8616 | 86.16% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9157 | 91.57% |
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 | 97.69% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.85% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.45% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.82% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.15% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.52% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.09% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.93% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.20% | 96.47% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.84% | 95.58% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.17% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.05% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.57% | 94.45% |
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 | 162935501 |
| LOTUS | LTS0005053 |
| wikiData | Q105196875 |