12-0-Acetylwaraterpol
| Internal ID | a92b952f-2c61-47b2-bb68-4e8257c32a2a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [6-hydroxy-6-[2-hydroxy-4-(hydroxymethyl)phenyl]-2-methylheptyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O5/c1-12(11-22-13(2)19)5-4-8-17(3,21)15-7-6-14(10-18)9-16(15)20/h6-7,9,12,18,20-21H,4-5,8,10-11H2,1-3H3 |
| InChI Key | OODBNKGHLSSSQN-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 |
| [6-hydroxy-6-[2-hydroxy-4-(hydroxymethyl)phenyl]-2-methylheptyl] acetate |
| (6-hydroxy-6-(2-hydroxy-4-(hydroxymethyl)phenyl)-2-methylheptyl) acetate |
| RefChem:78133 |
| 12- 0-acetylwaraterpol |
| CHEBI:216550 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9586 | 95.86% |
| Caco-2 | + | 0.7700 | 77.00% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.9033 | 90.33% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.8925 | 89.25% |
| OATP1B3 inhibitior | + | 0.8613 | 86.13% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5650 | 56.50% |
| P-glycoprotein inhibitior | - | 0.8343 | 83.43% |
| P-glycoprotein substrate | - | 0.5757 | 57.57% |
| CYP3A4 substrate | + | 0.5237 | 52.37% |
| 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 | - | 0.7634 | 76.34% |
| CYP inhibitory promiscuity | - | 0.9312 | 93.12% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6547 | 65.47% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9237 | 92.37% |
| Skin irritation | - | 0.7467 | 74.67% |
| Skin corrosion | - | 0.9823 | 98.23% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4110 | 41.10% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6176 | 61.76% |
| skin sensitisation | - | 0.7884 | 78.84% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7538 | 75.38% |
| Acute Oral Toxicity (c) | III | 0.6488 | 64.88% |
| Estrogen receptor binding | + | 0.7049 | 70.49% |
| Androgen receptor binding | + | 0.5616 | 56.16% |
| Thyroid receptor binding | + | 0.6762 | 67.62% |
| Glucocorticoid receptor binding | - | 0.4684 | 46.84% |
| Aromatase binding | - | 0.6117 | 61.17% |
| PPAR gamma | - | 0.5310 | 53.10% |
| Honey bee toxicity | - | 0.8843 | 88.43% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| 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 | 98.59% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.98% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.29% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.52% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.92% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.78% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.94% | 97.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.80% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.96% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.89% | 95.56% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 85.16% | 97.88% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.97% | 85.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.89% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.58% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.50% | 99.15% |
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 | 21635172 |
| LOTUS | LTS0247485 |
| wikiData | Q105195305 |