[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-methyloxan-3-yl] 6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoate
| Internal ID | d0fba8b3-75ba-46da-8538-1be9c8e39c6a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses |
| IUPAC Name | [(2R,3S,4R,5R)-4,5,6-trihydroxy-2-methyloxan-3-yl] 6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H26O8/c1-4-16(3,22)7-5-6-10(8-17)14(20)24-13-9(2)23-15(21)12(19)11(13)18/h4,6,9,11-13,15,17-19,21-22H,1,5,7-8H2,2-3H3/t9-,11-,12-,13-,15?,16?/m1/s1 |
| InChI Key | FFLUVDOEJBDSSD-CGVPGNNDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26O8 |
| Molecular Weight | 346.37 g/mol |
| Exact Mass | 346.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -1.01 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4R,5R)-4,5,6-trihydroxy-2-methyloxan-3-yl] 6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/3235ae60-7ee1-11ee-9b03-bbdb4c22119d.jpg "2D Structure of [(2R,3S,4R,5R)-4,5,6-trihydroxy-2-methyloxan-3-yl] 6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5788 | 57.88% |
| Caco-2 | - | 0.7218 | 72.18% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8719 | 87.19% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8615 | 86.15% |
| OATP1B3 inhibitior | + | 0.9139 | 91.39% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6138 | 61.38% |
| BSEP inhibitior | - | 0.7271 | 72.71% |
| P-glycoprotein inhibitior | - | 0.8526 | 85.26% |
| P-glycoprotein substrate | - | 0.8185 | 81.85% |
| CYP3A4 substrate | + | 0.6184 | 61.84% |
| CYP2C9 substrate | - | 0.8045 | 80.45% |
| CYP2D6 substrate | - | 0.8761 | 87.61% |
| CYP3A4 inhibition | - | 0.9085 | 90.85% |
| CYP2C9 inhibition | - | 0.8584 | 85.84% |
| CYP2C19 inhibition | - | 0.8248 | 82.48% |
| CYP2D6 inhibition | - | 0.9234 | 92.34% |
| CYP1A2 inhibition | - | 0.8543 | 85.43% |
| CYP2C8 inhibition | - | 0.8088 | 80.88% |
| CYP inhibitory promiscuity | - | 0.9595 | 95.95% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7563 | 75.63% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9739 | 97.39% |
| Skin irritation | - | 0.6863 | 68.63% |
| Skin corrosion | - | 0.9545 | 95.45% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5606 | 56.06% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5890 | 58.90% |
| skin sensitisation | - | 0.8325 | 83.25% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6198 | 61.98% |
| Acute Oral Toxicity (c) | III | 0.5825 | 58.25% |
| Estrogen receptor binding | + | 0.5737 | 57.37% |
| Androgen receptor binding | - | 0.7083 | 70.83% |
| Thyroid receptor binding | + | 0.6522 | 65.22% |
| Glucocorticoid receptor binding | - | 0.4692 | 46.92% |
| Aromatase binding | - | 0.5443 | 54.43% |
| PPAR gamma | + | 0.5445 | 54.45% |
| Honey bee toxicity | - | 0.7053 | 70.53% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9310 | 93.10% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.36% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.11% | 96.47% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.72% | 96.95% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 89.26% | 97.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.21% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.49% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.57% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.52% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.34% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.79% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.35% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.79% | 91.07% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.23% | 90.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.28% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.75% | 94.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.64% | 86.92% |
| CHEMBL5028 | O14672 | ADAM10 | 80.61% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53796628 |
| LOTUS | LTS0227407 |
| wikiData | Q104994544 |