(3S,4S)-4-ethenyl-4-methyl-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one
| Internal ID | 172c683a-c147-4be7-a298-ccc7b8f3778c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (3S,4S)-4-ethenyl-4-methyl-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H20O8/c1-3-13(2)5-19-11(18)10(13)21-12-9(17)8(16)7(15)6(4-14)20-12/h3,6-10,12,14-17H,1,4-5H2,2H3/t6-,7+,8-,9-,10+,12-,13-/m0/s1 |
| InChI Key | KOAAVBURPTWPFU-ASXBDLSUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H20O8 |
| Molecular Weight | 304.29 g/mol |
| Exact Mass | 304.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -2.08 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3S,4S)-4-ethenyl-4-methyl-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/11009030-8564-11ee-8bd4-b583b2aa1307.jpg "2D Structure of (3S,4S)-4-ethenyl-4-methyl-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8309 | 83.09% |
| Caco-2 | - | 0.8581 | 85.81% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7750 | 77.50% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.9217 | 92.17% |
| OATP1B3 inhibitior | + | 0.9542 | 95.42% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8249 | 82.49% |
| P-glycoprotein inhibitior | - | 0.8927 | 89.27% |
| P-glycoprotein substrate | - | 0.9379 | 93.79% |
| CYP3A4 substrate | + | 0.5539 | 55.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8923 | 89.23% |
| CYP3A4 inhibition | - | 0.9091 | 90.91% |
| CYP2C9 inhibition | - | 0.9122 | 91.22% |
| CYP2C19 inhibition | - | 0.8764 | 87.64% |
| CYP2D6 inhibition | - | 0.9365 | 93.65% |
| CYP1A2 inhibition | - | 0.9175 | 91.75% |
| CYP2C8 inhibition | - | 0.9210 | 92.10% |
| CYP inhibitory promiscuity | - | 0.8674 | 86.74% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6341 | 63.41% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9741 | 97.41% |
| Skin irritation | - | 0.8284 | 82.84% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5519 | 55.19% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.7598 | 75.98% |
| skin sensitisation | - | 0.8338 | 83.38% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7391 | 73.91% |
| Acute Oral Toxicity (c) | III | 0.5806 | 58.06% |
| Estrogen receptor binding | + | 0.5635 | 56.35% |
| Androgen receptor binding | - | 0.4829 | 48.29% |
| Thyroid receptor binding | - | 0.5637 | 56.37% |
| Glucocorticoid receptor binding | - | 0.5280 | 52.80% |
| Aromatase binding | - | 0.5416 | 54.16% |
| PPAR gamma | - | 0.5506 | 55.06% |
| Honey bee toxicity | - | 0.7459 | 74.59% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.3670 | 36.70% |
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 | 98.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.50% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.19% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.09% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.73% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.75% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.40% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.26% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.29% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.77% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.84% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.61% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.41% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.37% | 94.75% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.31% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.25% | 95.89% |
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 | 162945073 |
| LOTUS | LTS0043859 |
| wikiData | Q105143709 |