3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-2,4-dimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
| Internal ID | 82942f55-f579-4620-aa36-2cdd0450d30d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-2,4-dimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O9/c1-11-13(4-3-12(7-21)8-22)20(2,6-5-14(11)24)10-28-19-18(27)17(26)16(25)15(9-23)29-19/h3-4,12,15-19,21-23,25-27H,5-10H2,1-2H3/b4-3+ |
| InChI Key | AQFZBWPFDOPCMF-ONEGZZNKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O9 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | -1.80 |
| Atomic LogP (AlogP) | -1.35 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-2,4-dimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/7c189df0-82a6-11ee-bb51-13fd5c897004.jpg "2D Structure of 3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-2,4-dimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5925 | 59.25% |
| Caco-2 | - | 0.7394 | 73.94% |
| Blood Brain Barrier | - | 0.5648 | 56.48% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8860 | 88.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8809 | 88.09% |
| OATP1B3 inhibitior | + | 0.8760 | 87.60% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.6846 | 68.46% |
| BSEP inhibitior | + | 0.7143 | 71.43% |
| P-glycoprotein inhibitior | - | 0.7875 | 78.75% |
| P-glycoprotein substrate | - | 0.8781 | 87.81% |
| CYP3A4 substrate | + | 0.6461 | 64.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8875 | 88.75% |
| CYP3A4 inhibition | - | 0.9423 | 94.23% |
| CYP2C9 inhibition | - | 0.8463 | 84.63% |
| CYP2C19 inhibition | - | 0.8470 | 84.70% |
| CYP2D6 inhibition | - | 0.9163 | 91.63% |
| CYP1A2 inhibition | - | 0.8418 | 84.18% |
| CYP2C8 inhibition | - | 0.8125 | 81.25% |
| CYP inhibitory promiscuity | - | 0.8603 | 86.03% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6961 | 69.61% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9750 | 97.50% |
| Skin irritation | - | 0.7163 | 71.63% |
| Skin corrosion | - | 0.9535 | 95.35% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4902 | 49.02% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7388 | 73.88% |
| skin sensitisation | - | 0.8747 | 87.47% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7111 | 71.11% |
| Acute Oral Toxicity (c) | III | 0.6565 | 65.65% |
| Estrogen receptor binding | + | 0.6323 | 63.23% |
| Androgen receptor binding | + | 0.5300 | 53.00% |
| Thyroid receptor binding | + | 0.5226 | 52.26% |
| Glucocorticoid receptor binding | + | 0.5527 | 55.27% |
| Aromatase binding | + | 0.5846 | 58.46% |
| PPAR gamma | - | 0.4831 | 48.31% |
| Honey bee toxicity | - | 0.6656 | 66.56% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8944 | 89.44% |
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 | 98.09% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.22% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.37% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.41% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.58% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.32% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.17% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.59% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.92% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.73% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.70% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.22% | 94.45% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 81.01% | 98.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.49% | 94.73% |
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 | 14159020 |
| LOTUS | LTS0062579 |
| wikiData | Q104916827 |