15-0-Acetylwaraterpol
| Internal ID | a3527d88-18ca-4953-9cdf-effa6d4a529f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [4-(2,7-dihydroxy-6-methylheptan-2-yl)-3-hydroxyphenyl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O5/c1-12(10-18)5-4-8-17(3,21)15-7-6-14(9-16(15)20)11-22-13(2)19/h6-7,9,12,18,20-21H,4-5,8,10-11H2,1-3H3 |
| InChI Key | QIMUAEOFGNMNCW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H26O5 |
| Molecular Weight | 310.40 g/mol |
| Exact Mass | 310.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9586 | 95.86% |
| Caco-2 | + | 0.6141 | 61.41% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.9033 | 90.33% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.9333 | 93.33% |
| OATP1B3 inhibitior | + | 0.8613 | 86.13% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6379 | 63.79% |
| P-glycoprotein inhibitior | - | 0.8937 | 89.37% |
| P-glycoprotein substrate | - | 0.6301 | 63.01% |
| CYP3A4 substrate | + | 0.5379 | 53.79% |
| CYP2C9 substrate | - | 0.6012 | 60.12% |
| CYP2D6 substrate | - | 0.8434 | 84.34% |
| CYP3A4 inhibition | - | 0.7099 | 70.99% |
| CYP2C9 inhibition | - | 0.6710 | 67.10% |
| CYP2C19 inhibition | - | 0.8485 | 84.85% |
| CYP2D6 inhibition | - | 0.9363 | 93.63% |
| CYP1A2 inhibition | - | 0.5500 | 55.00% |
| CYP2C8 inhibition | - | 0.6948 | 69.48% |
| CYP inhibitory promiscuity | - | 0.9312 | 93.12% |
| UGT catelyzed | + | 0.8362 | 83.62% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6547 | 65.47% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.8830 | 88.30% |
| Skin irritation | - | 0.7467 | 74.67% |
| Skin corrosion | - | 0.9823 | 98.23% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6865 | 68.65% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6571 | 65.71% |
| skin sensitisation | - | 0.7884 | 78.84% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7169 | 71.69% |
| Acute Oral Toxicity (c) | III | 0.6488 | 64.88% |
| Estrogen receptor binding | + | 0.6160 | 61.60% |
| Androgen receptor binding | + | 0.6158 | 61.58% |
| Thyroid receptor binding | + | 0.6151 | 61.51% |
| Glucocorticoid receptor binding | + | 0.5606 | 56.06% |
| Aromatase binding | + | 0.7141 | 71.41% |
| PPAR gamma | + | 0.5363 | 53.63% |
| Honey bee toxicity | - | 0.9048 | 90.48% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9750 | 97.50% |
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 | 98.54% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.58% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.87% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.57% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.81% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.93% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.65% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.45% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.43% | 86.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.30% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.90% | 96.95% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.51% | 85.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.39% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.72% | 99.15% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.76% | 95.89% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 82.54% | 97.88% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.41% | 100.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.45% | 89.67% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.94% | 94.62% |
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 | 21635173 |
| LOTUS | LTS0242179 |
| wikiData | Q105221508 |