Xylarenal A
| Internal ID | 39f1dd85-71df-4028-b73b-06d7e0e42e26 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | [(1S,4R,4aS,6R)-4,4a-dimethyl-7-oxo-6-(3-oxoprop-1-en-2-yl)-1,2,3,4,5,6-hexahydronaphthalen-1-yl] decanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O4/c1-5-6-7-8-9-10-11-12-24(28)29-23-14-13-19(3)25(4)16-20(18(2)17-26)22(27)15-21(23)25/h15,17,19-20,23H,2,5-14,16H2,1,3-4H3/t19-,20-,23+,25+/m1/s1 |
| InChI Key | STMJKOIBKJGTDP-MLNLTJHKSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C25H38O4 |
| Molecular Weight | 402.60 g/mol |
| Exact Mass | 402.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.75 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| [(1S,4R,4aS,6R)-4,4a-dimethyl-7-oxo-6-(3-oxoprop-1-en-2-yl)-1,2,3,4,5,6-hexahydronaphthalen-1-yl] decanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | - | 0.5464 | 54.64% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7161 | 71.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7968 | 79.68% |
| OATP1B3 inhibitior | + | 0.9199 | 91.99% |
| MATE1 inhibitior | + | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8014 | 80.14% |
| P-glycoprotein inhibitior | + | 0.7357 | 73.57% |
| P-glycoprotein substrate | - | 0.5397 | 53.97% |
| CYP3A4 substrate | + | 0.6475 | 64.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9020 | 90.20% |
| CYP3A4 inhibition | + | 0.5255 | 52.55% |
| CYP2C9 inhibition | - | 0.8638 | 86.38% |
| CYP2C19 inhibition | - | 0.7202 | 72.02% |
| CYP2D6 inhibition | - | 0.9263 | 92.63% |
| CYP1A2 inhibition | - | 0.9036 | 90.36% |
| CYP2C8 inhibition | + | 0.4855 | 48.55% |
| CYP inhibitory promiscuity | - | 0.7623 | 76.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.6276 | 62.76% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9341 | 93.41% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9718 | 97.18% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7787 | 77.87% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6551 | 65.51% |
| skin sensitisation | - | 0.7157 | 71.57% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6658 | 66.58% |
| Acute Oral Toxicity (c) | III | 0.8873 | 88.73% |
| Estrogen receptor binding | + | 0.7485 | 74.85% |
| Androgen receptor binding | + | 0.5681 | 56.81% |
| Thyroid receptor binding | - | 0.5403 | 54.03% |
| Glucocorticoid receptor binding | + | 0.8428 | 84.28% |
| Aromatase binding | + | 0.5223 | 52.23% |
| PPAR gamma | - | 0.5135 | 51.35% |
| Honey bee toxicity | - | 0.9093 | 90.93% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.7838 | 78.38% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.52% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.79% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.27% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.26% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.80% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.71% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.46% | 89.63% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.46% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.36% | 95.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.30% | 92.86% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.00% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.44% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.38% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.01% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.52% | 92.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.39% | 97.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.25% | 85.94% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.18% | 94.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.73% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.33% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.19% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.01% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.45% | 97.79% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.35% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.27% | 99.23% |
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 | 11258164 |
| LOTUS | LTS0152693 |
| wikiData | Q77483570 |