Expansol A
| Internal ID | 1ceed9c9-eeda-4ded-a424-56ddd87c142e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-[[3-hydroxy-4-[(2S)-2-methoxy-6-methylheptan-2-yl]phenyl]methyl]-5-(3-hydroxy-5-methylphenoxy)-3-methylphenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H38O5/c1-19(2)8-7-11-30(5,34-6)27-10-9-22(16-29(27)33)15-26-21(4)14-25(18-28(26)32)35-24-13-20(3)12-23(31)17-24/h9-10,12-14,16-19,31-33H,7-8,11,15H2,1-6H3/t30-/m0/s1 |
| InChI Key | BYIFXAQYMQCOCD-PMERELPUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H38O5 |
| Molecular Weight | 478.60 g/mol |
| Exact Mass | 478.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 7.49 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9852 | 98.52% |
| Caco-2 | - | 0.6465 | 64.65% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8848 | 88.48% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.8771 | 87.71% |
| OATP1B3 inhibitior | + | 0.8917 | 89.17% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9724 | 97.24% |
| P-glycoprotein inhibitior | + | 0.8685 | 86.85% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6088 | 60.88% |
| CYP2C9 substrate | - | 0.5708 | 57.08% |
| CYP2D6 substrate | + | 0.3515 | 35.15% |
| CYP3A4 inhibition | - | 0.7603 | 76.03% |
| CYP2C9 inhibition | + | 0.6113 | 61.13% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8711 | 87.11% |
| CYP1A2 inhibition | + | 0.6434 | 64.34% |
| CYP2C8 inhibition | + | 0.6502 | 65.02% |
| CYP inhibitory promiscuity | - | 0.5621 | 56.21% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7254 | 72.54% |
| Carcinogenicity (trinary) | Non-required | 0.6426 | 64.26% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9096 | 90.96% |
| Skin irritation | - | 0.7938 | 79.38% |
| Skin corrosion | - | 0.9439 | 94.39% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8053 | 80.53% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8271 | 82.71% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8975 | 89.75% |
| Acute Oral Toxicity (c) | III | 0.7440 | 74.40% |
| Estrogen receptor binding | + | 0.8621 | 86.21% |
| Androgen receptor binding | + | 0.7820 | 78.20% |
| Thyroid receptor binding | + | 0.7063 | 70.63% |
| Glucocorticoid receptor binding | + | 0.8137 | 81.37% |
| Aromatase binding | + | 0.7334 | 73.34% |
| PPAR gamma | + | 0.7772 | 77.72% |
| Honey bee toxicity | - | 0.6987 | 69.87% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9829 | 98.29% |
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 | 98.00% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.97% | 99.15% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.95% | 95.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.70% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.45% | 99.17% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 91.34% | 90.93% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.69% | 93.18% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.38% | 91.11% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 89.68% | 85.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 89.55% | 92.68% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.08% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.30% | 96.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 88.13% | 99.35% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.12% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.79% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.96% | 86.33% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 86.82% | 83.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.79% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.09% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.52% | 93.65% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 85.39% | 97.23% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 83.35% | 91.79% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.88% | 96.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.46% | 85.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.37% | 94.45% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 82.04% | 94.01% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.78% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.61% | 90.00% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.07% | 95.34% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.21% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.15% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 46831970 |
| LOTUS | LTS0217509 |
| wikiData | Q77566023 |