Xylaric acid B
| Internal ID | 75efd7a2-8215-4348-888a-00cf0bdd260f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,2S,5R,6S)-6-[(E)-2-carboxy-3-hydroxyprop-1-enyl]-2-hydroxy-2-(methoxymethyl)-5-propan-2-ylcyclohexane-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H26O7/c1-9(2)11-4-5-16(22,8-23-3)13(15(20)21)12(11)6-10(7-17)14(18)19/h6,9,11-13,17,22H,4-5,7-8H2,1-3H3,(H,18,19)(H,20,21)/b10-6+/t11-,12-,13-,16-/m1/s1 |
| InChI Key | XQFNJUGBCKSQRI-WDZSVEBTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H26O7 |
| Molecular Weight | 330.37 g/mol |
| Exact Mass | 330.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.75 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8733 | 87.33% |
| Caco-2 | + | 0.5962 | 59.62% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8658 | 86.58% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.9297 | 92.97% |
| OATP1B3 inhibitior | + | 0.8783 | 87.83% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8117 | 81.17% |
| P-glycoprotein inhibitior | - | 0.8946 | 89.46% |
| P-glycoprotein substrate | - | 0.7593 | 75.93% |
| CYP3A4 substrate | + | 0.6143 | 61.43% |
| CYP2C9 substrate | - | 0.5791 | 57.91% |
| CYP2D6 substrate | - | 0.9141 | 91.41% |
| CYP3A4 inhibition | - | 0.8374 | 83.74% |
| CYP2C9 inhibition | - | 0.7297 | 72.97% |
| CYP2C19 inhibition | - | 0.8391 | 83.91% |
| CYP2D6 inhibition | - | 0.9259 | 92.59% |
| CYP1A2 inhibition | - | 0.9008 | 90.08% |
| CYP2C8 inhibition | - | 0.8839 | 88.39% |
| CYP inhibitory promiscuity | - | 0.9774 | 97.74% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.8728 | 87.28% |
| Carcinogenicity (trinary) | Non-required | 0.6801 | 68.01% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.7937 | 79.37% |
| Skin irritation | - | 0.7213 | 72.13% |
| Skin corrosion | - | 0.9646 | 96.46% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6466 | 64.66% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7627 | 76.27% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7578 | 75.78% |
| Acute Oral Toxicity (c) | III | 0.6270 | 62.70% |
| Estrogen receptor binding | - | 0.5122 | 51.22% |
| Androgen receptor binding | + | 0.5954 | 59.54% |
| Thyroid receptor binding | + | 0.6106 | 61.06% |
| Glucocorticoid receptor binding | + | 0.7196 | 71.96% |
| Aromatase binding | - | 0.7269 | 72.69% |
| PPAR gamma | - | 0.5469 | 54.69% |
| Honey bee toxicity | - | 0.7469 | 74.69% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6855 | 68.55% |
| Fish aquatic toxicity | + | 0.8581 | 85.81% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.20% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.54% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.95% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.94% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.55% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.36% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.92% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.70% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.44% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.89% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.65% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.29% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.25% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139583562 |
| LOTUS | LTS0016847 |
| wikiData | Q75063948 |