Xylaguaianol A
| Internal ID | dd1efce1-fd80-4132-854c-e13e97d6fa27 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes |
| IUPAC Name | (1R,3aS,4R,7S,8aS)-7-[(2S)-1,2-dihydroxypropan-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H28O4/c1-13(17)6-4-10(15(3,19)9-16)8-12-11(13)5-7-14(12,2)18/h10-12,16-19H,4-9H2,1-3H3/t10-,11-,12-,13+,14+,15+/m0/s1 |
| InChI Key | YPCHDQUGYDAPIS-PKCACUDHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H28O4 |
| Molecular Weight | 272.38 g/mol |
| Exact Mass | 272.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.06 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| (1R,3aS,4R,7S,8aS)-7-[(2S)-1,2-dihydroxypropan-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol |
| (1R,3aS,4R,7S,8aS)-7-((2S)-1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol |
| RefChem:195399 |
| CHEBI:213076 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9642 | 96.42% |
| Caco-2 | + | 0.6303 | 63.03% |
| Blood Brain Barrier | + | 0.5135 | 51.35% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.5011 | 50.11% |
| OATP2B1 inhibitior | - | 0.8487 | 84.87% |
| OATP1B1 inhibitior | + | 0.9259 | 92.59% |
| OATP1B3 inhibitior | + | 0.9484 | 94.84% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8333 | 83.33% |
| BSEP inhibitior | - | 0.8595 | 85.95% |
| P-glycoprotein inhibitior | - | 0.9290 | 92.90% |
| P-glycoprotein substrate | - | 0.8676 | 86.76% |
| CYP3A4 substrate | + | 0.5914 | 59.14% |
| CYP2C9 substrate | - | 0.6061 | 60.61% |
| CYP2D6 substrate | - | 0.7518 | 75.18% |
| CYP3A4 inhibition | - | 0.8329 | 83.29% |
| CYP2C9 inhibition | - | 0.7830 | 78.30% |
| CYP2C19 inhibition | - | 0.8488 | 84.88% |
| CYP2D6 inhibition | - | 0.9577 | 95.77% |
| CYP1A2 inhibition | - | 0.7034 | 70.34% |
| CYP2C8 inhibition | - | 0.7555 | 75.55% |
| CYP inhibitory promiscuity | - | 0.9784 | 97.84% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7606 | 76.06% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.6426 | 64.26% |
| Skin irritation | - | 0.6411 | 64.11% |
| Skin corrosion | - | 0.9630 | 96.30% |
| Ames mutagenesis | - | 0.8137 | 81.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5766 | 57.66% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5517 | 55.17% |
| skin sensitisation | - | 0.7855 | 78.55% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6362 | 63.62% |
| Acute Oral Toxicity (c) | III | 0.6657 | 66.57% |
| Estrogen receptor binding | + | 0.6346 | 63.46% |
| Androgen receptor binding | - | 0.5433 | 54.33% |
| Thyroid receptor binding | + | 0.5565 | 55.65% |
| Glucocorticoid receptor binding | + | 0.6815 | 68.15% |
| Aromatase binding | + | 0.5620 | 56.20% |
| PPAR gamma | - | 0.8489 | 84.89% |
| Honey bee toxicity | - | 0.8727 | 87.27% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.6435 | 64.35% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.82% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.63% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.90% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.22% | 95.93% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 91.96% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.51% | 96.43% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.29% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.58% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.78% | 98.10% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 87.42% | 97.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.30% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.76% | 91.03% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.75% | 97.93% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.61% | 95.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.98% | 97.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.30% | 91.11% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.21% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.08% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122211422 |
| LOTUS | LTS0075568 |
| wikiData | Q77495171 |