Methyl 8-hydroxy-3-methyldec-4-enoate
| Internal ID | 63097016-f7b7-461e-96d2-4b5815fadb30 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | methyl 8-hydroxy-3-methyldec-4-enoate |
| SMILES (Canonical) | CCC(CCC=CC(C)CC(=O)OC)O |
| SMILES (Isomeric) | CCC(CCC=CC(C)CC(=O)OC)O |
| InChI | InChI=1S/C12H22O3/c1-4-11(13)8-6-5-7-10(2)9-12(14)15-3/h5,7,10-11,13H,4,6,8-9H2,1-3H3 |
| InChI Key | CALVKRPXUXOBQH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H22O3 |
| Molecular Weight | 214.30 g/mol |
| Exact Mass | 214.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.29 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.7746 | 77.46% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5510 | 55.10% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.8875 | 88.75% |
| OATP1B3 inhibitior | + | 0.8848 | 88.48% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7518 | 75.18% |
| P-glycoprotein inhibitior | - | 0.9743 | 97.43% |
| P-glycoprotein substrate | - | 0.8420 | 84.20% |
| CYP3A4 substrate | - | 0.5761 | 57.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8694 | 86.94% |
| CYP3A4 inhibition | - | 0.9279 | 92.79% |
| CYP2C9 inhibition | - | 0.9033 | 90.33% |
| CYP2C19 inhibition | - | 0.9383 | 93.83% |
| CYP2D6 inhibition | - | 0.9498 | 94.98% |
| CYP1A2 inhibition | - | 0.6238 | 62.38% |
| CYP2C8 inhibition | - | 0.9541 | 95.41% |
| CYP inhibitory promiscuity | - | 0.9218 | 92.18% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6815 | 68.15% |
| Carcinogenicity (trinary) | Non-required | 0.7550 | 75.50% |
| Eye corrosion | - | 0.6356 | 63.56% |
| Eye irritation | - | 0.6599 | 65.99% |
| Skin irritation | - | 0.6896 | 68.96% |
| Skin corrosion | - | 0.9609 | 96.09% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6703 | 67.03% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | + | 0.6167 | 61.67% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.9317 | 93.17% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5924 | 59.24% |
| Acute Oral Toxicity (c) | III | 0.5698 | 56.98% |
| Estrogen receptor binding | - | 0.8079 | 80.79% |
| Androgen receptor binding | - | 0.7035 | 70.35% |
| Thyroid receptor binding | - | 0.6945 | 69.45% |
| Glucocorticoid receptor binding | - | 0.6195 | 61.95% |
| Aromatase binding | - | 0.7656 | 76.56% |
| PPAR gamma | - | 0.7125 | 71.25% |
| Honey bee toxicity | - | 0.8825 | 88.25% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9074 | 90.74% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.04% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.65% | 96.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.93% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.58% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.11% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.44% | 94.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.05% | 85.14% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.90% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.76% | 96.47% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.51% | 89.34% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.80% | 89.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.19% | 94.73% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.17% | 95.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.08% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.89% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.31% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.09% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.95% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.83% | 97.25% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.32% | 82.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.19% | 100.00% |
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 | 85574291 |
| LOTUS | LTS0024600 |
| wikiData | Q104951480 |