Xyloketal E
| Internal ID | 14deadd5-c9da-43ef-beaa-ad475f2a0f4c |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes |
| IUPAC Name | (4R,7R,8R,15R,18R,19R)-12-[(2R,4R)-2,4-dimethyloxolan-2-yl]-4,7,15,18-tetramethyl-3,5,14,16-tetraoxapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1,10,12-trien-11-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H36O6/c1-13-9-24(4,28-10-13)20-21(27)16-7-18-14(2)11-29-25(18,5)31-22(16)17-8-19-15(3)12-30-26(19,6)32-23(17)20/h13-15,18-19,27H,7-12H2,1-6H3/t13-,14+,15+,18-,19-,24-,25-,26-/m1/s1 |
| InChI Key | ZNYRREFJIKRTIT-LJJJLYAGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H36O6 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.53 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEBI:195291 |
| (3R,3aR,7aR,10R,10aR,12aR)-6-[(2R,4R)-2,4-dimethyloxolan-2-yl]-3,7a,10,12a-tetramethyl-2,3,3a,9,10,10a,11,12a-octahydro-4H,7aH-difuro[3,2-e:3,2-e']benzo[1,2-b:5,6-b']dipyran-5-ol |
| (3R,3aR,7aR,10R,10aR,12aR)-6-[(2R,4R)-2,4-dimethyltetrahydrofuran-2-yl]-3,7a,10,12a-tetramethyl-2,3,3a,9,10,10a,11,12a-octahydro-4H,7aH-furo[2,3-b]furo[3',2':5,6]pyrano[2,3-f]chromen-5-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9768 | 97.68% |
| Caco-2 | + | 0.5976 | 59.76% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7565 | 75.65% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8441 | 84.41% |
| OATP1B3 inhibitior | + | 0.8815 | 88.15% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8414 | 84.14% |
| P-glycoprotein inhibitior | - | 0.4657 | 46.57% |
| P-glycoprotein substrate | - | 0.5867 | 58.67% |
| CYP3A4 substrate | + | 0.6352 | 63.52% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.6645 | 66.45% |
| CYP3A4 inhibition | - | 0.8452 | 84.52% |
| CYP2C9 inhibition | - | 0.6668 | 66.68% |
| CYP2C19 inhibition | - | 0.6313 | 63.13% |
| CYP2D6 inhibition | - | 0.9476 | 94.76% |
| CYP1A2 inhibition | - | 0.7530 | 75.30% |
| CYP2C8 inhibition | + | 0.5120 | 51.20% |
| CYP inhibitory promiscuity | - | 0.7936 | 79.36% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5309 | 53.09% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.6949 | 69.49% |
| Skin irritation | - | 0.8036 | 80.36% |
| Skin corrosion | - | 0.9529 | 95.29% |
| Ames mutagenesis | - | 0.5054 | 50.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6482 | 64.82% |
| Micronuclear | - | 0.7041 | 70.41% |
| Hepatotoxicity | - | 0.5299 | 52.99% |
| skin sensitisation | - | 0.8987 | 89.87% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6259 | 62.59% |
| Acute Oral Toxicity (c) | I | 0.3821 | 38.21% |
| Estrogen receptor binding | + | 0.8413 | 84.13% |
| Androgen receptor binding | + | 0.7251 | 72.51% |
| Thyroid receptor binding | + | 0.6855 | 68.55% |
| Glucocorticoid receptor binding | + | 0.8223 | 82.23% |
| Aromatase binding | + | 0.7565 | 75.65% |
| PPAR gamma | + | 0.7446 | 74.46% |
| Honey bee toxicity | - | 0.7918 | 79.18% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.10% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.29% | 83.82% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.92% | 89.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.87% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.12% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.09% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.19% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.36% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.11% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.90% | 100.00% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 81.58% | 91.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.49% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.65% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.53% | 98.95% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.46% | 85.11% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 80.10% | 91.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11102314 |
| LOTUS | LTS0167423 |
| wikiData | Q75064164 |