[(2R,3R)-2-[(2S,4R,6S)-6-hydroxy-4,6-dimethyloct-7-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
| Internal ID | a9fd5a17-3423-4f07-8fb3-aa5e6f29685c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | [(2R,3R)-2-[(2S,4R,6S)-6-hydroxy-4,6-dimethyloct-7-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate |
| SMILES (Canonical) | CC(CC(C)C1C(C=CC(=O)O1)OC(=O)C=CC(=CC(CCO)CO)C)CC(C)(C=C)O |
| SMILES (Isomeric) | C[C@H](C[C@H](C)[C@@H]1[C@@H](C=CC(=O)O1)OC(=O)/C=C/C(=C/[C@H](CCO)CO)/C)C[C@@](C)(C=C)O |
| InChI | InChI=1S/C25H38O7/c1-6-25(5,30)15-18(3)13-19(4)24-21(8-10-23(29)32-24)31-22(28)9-7-17(2)14-20(16-27)11-12-26/h6-10,14,18-21,24,26-27,30H,1,11-13,15-16H2,2-5H3/b9-7+,17-14+/t18-,19+,20+,21-,24-,25-/m1/s1 |
| InChI Key | WWPCIPLSEBENOX-CDMNDOQLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O7 |
| Molecular Weight | 450.60 g/mol |
| Exact Mass | 450.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.86 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [(2R,3R)-2-[(2S,4R,6S)-6-hydroxy-4,6-dimethyloct-7-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/d039eaa0-855f-11ee-99c5-fb2c2ba5e026.jpg "2D Structure of [(2R,3R)-2-[(2S,4R,6S)-6-hydroxy-4,6-dimethyloct-7-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6568 | 65.68% |
| Caco-2 | - | 0.7416 | 74.16% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8705 | 87.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8645 | 86.45% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6048 | 60.48% |
| BSEP inhibitior | + | 0.8380 | 83.80% |
| P-glycoprotein inhibitior | + | 0.6760 | 67.60% |
| P-glycoprotein substrate | + | 0.5081 | 50.81% |
| CYP3A4 substrate | + | 0.6704 | 67.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9118 | 91.18% |
| CYP3A4 inhibition | - | 0.5698 | 56.98% |
| CYP2C9 inhibition | - | 0.8395 | 83.95% |
| CYP2C19 inhibition | - | 0.8038 | 80.38% |
| CYP2D6 inhibition | - | 0.9226 | 92.26% |
| CYP1A2 inhibition | - | 0.8743 | 87.43% |
| CYP2C8 inhibition | + | 0.4608 | 46.08% |
| CYP inhibitory promiscuity | - | 0.9347 | 93.47% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9328 | 93.28% |
| Carcinogenicity (trinary) | Non-required | 0.6570 | 65.70% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.9437 | 94.37% |
| Skin irritation | - | 0.6646 | 66.46% |
| Skin corrosion | - | 0.9425 | 94.25% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8711 | 87.11% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7988 | 79.88% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6260 | 62.60% |
| Acute Oral Toxicity (c) | III | 0.7119 | 71.19% |
| Estrogen receptor binding | + | 0.6447 | 64.47% |
| Androgen receptor binding | - | 0.6111 | 61.11% |
| Thyroid receptor binding | + | 0.5379 | 53.79% |
| Glucocorticoid receptor binding | + | 0.6642 | 66.42% |
| Aromatase binding | + | 0.5875 | 58.75% |
| PPAR gamma | - | 0.6185 | 61.85% |
| Honey bee toxicity | - | 0.8023 | 80.23% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8390 | 83.90% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.78% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.83% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.23% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.16% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.60% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.60% | 91.07% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.00% | 96.47% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.44% | 90.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.30% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.10% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.27% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.48% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.32% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.63% | 91.19% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.53% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.47% | 93.56% |
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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| There are no matching plants. |
| PubChem | 162956616 |
| LOTUS | LTS0022586 |
| wikiData | Q105314197 |