Xylaric acid D
| Internal ID | 81a2bc9d-8d4e-4e24-b6bb-229a5b8ec3e4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (E)-2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoic acid |
| SMILES (Canonical) | CC(C)C1CCC2=C(C1C=C(CO)C(=O)O)C(=O)OC2 |
| SMILES (Isomeric) | CC(C)[C@H]1CCC2=C([C@@H]1/C=C(\CO)/C(=O)O)C(=O)OC2 |
| InChI | InChI=1S/C15H20O5/c1-8(2)11-4-3-9-7-20-15(19)13(9)12(11)5-10(6-16)14(17)18/h5,8,11-12,16H,3-4,6-7H2,1-2H3,(H,17,18)/b10-5+/t11-,12-/m1/s1 |
| InChI Key | YWASZTJGPFRWMW-VDUSXYPOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H20O5 |
| Molecular Weight | 280.32 g/mol |
| Exact Mass | 280.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9604 | 96.04% |
| Caco-2 | + | 0.7567 | 75.67% |
| Blood Brain Barrier | + | 0.5872 | 58.72% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7723 | 77.23% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.9432 | 94.32% |
| OATP1B3 inhibitior | + | 0.9370 | 93.70% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5570 | 55.70% |
| BSEP inhibitior | - | 0.9616 | 96.16% |
| P-glycoprotein inhibitior | - | 0.9194 | 91.94% |
| P-glycoprotein substrate | - | 0.8732 | 87.32% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7867 | 78.67% |
| CYP2D6 substrate | - | 0.9103 | 91.03% |
| CYP3A4 inhibition | - | 0.8693 | 86.93% |
| CYP2C9 inhibition | - | 0.7785 | 77.85% |
| CYP2C19 inhibition | - | 0.8572 | 85.72% |
| CYP2D6 inhibition | - | 0.8645 | 86.45% |
| CYP1A2 inhibition | - | 0.6074 | 60.74% |
| CYP2C8 inhibition | - | 0.9504 | 95.04% |
| CYP inhibitory promiscuity | - | 0.8522 | 85.22% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6050 | 60.50% |
| Eye corrosion | - | 0.9631 | 96.31% |
| Eye irritation | - | 0.5897 | 58.97% |
| Skin irritation | - | 0.6655 | 66.55% |
| Skin corrosion | - | 0.9108 | 91.08% |
| Ames mutagenesis | - | 0.5170 | 51.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7784 | 77.84% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7881 | 78.81% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5674 | 56.74% |
| Acute Oral Toxicity (c) | III | 0.6368 | 63.68% |
| Estrogen receptor binding | - | 0.7877 | 78.77% |
| Androgen receptor binding | + | 0.5686 | 56.86% |
| Thyroid receptor binding | - | 0.5836 | 58.36% |
| Glucocorticoid receptor binding | + | 0.6488 | 64.88% |
| Aromatase binding | - | 0.7759 | 77.59% |
| PPAR gamma | - | 0.7012 | 70.12% |
| Honey bee toxicity | - | 0.9405 | 94.05% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9805 | 98.05% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.00% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.96% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.09% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.65% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.52% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.06% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.92% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.36% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.13% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.72% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.10% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.29% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.95% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 38354723 |
| LOTUS | LTS0004653 |
| wikiData | Q77379978 |