(E,2R)-9-(2-methylbut-3-en-2-yloxy)non-7-en-3,5-diyne-1,2-diol
| Internal ID | fac55b70-7c42-435b-ae05-f6e8ac1bccfe |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (E,2R)-9-(2-methylbut-3-en-2-yloxy)non-7-en-3,5-diyne-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H18O3/c1-4-14(2,3)17-11-9-7-5-6-8-10-13(16)12-15/h4,7,9,13,15-16H,1,11-12H2,2-3H3/b9-7+/t13-/m1/s1 |
| InChI Key | ZDRAVVZFZYIQOC-BUUCAEBMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H18O3 |
| Molecular Weight | 234.29 g/mol |
| Exact Mass | 234.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.88 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9352 | 93.52% |
| Caco-2 | - | 0.7133 | 71.33% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6908 | 69.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8822 | 88.22% |
| OATP1B3 inhibitior | + | 0.9522 | 95.22% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9185 | 91.85% |
| P-glycoprotein inhibitior | - | 0.9503 | 95.03% |
| P-glycoprotein substrate | - | 0.8783 | 87.83% |
| CYP3A4 substrate | + | 0.5228 | 52.28% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8140 | 81.40% |
| CYP3A4 inhibition | - | 0.7114 | 71.14% |
| CYP2C9 inhibition | - | 0.8566 | 85.66% |
| CYP2C19 inhibition | - | 0.7736 | 77.36% |
| CYP2D6 inhibition | - | 0.9109 | 91.09% |
| CYP1A2 inhibition | - | 0.7836 | 78.36% |
| CYP2C8 inhibition | - | 0.8567 | 85.67% |
| CYP inhibitory promiscuity | - | 0.8732 | 87.32% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6117 | 61.17% |
| Carcinogenicity (trinary) | Non-required | 0.7524 | 75.24% |
| Eye corrosion | - | 0.8517 | 85.17% |
| Eye irritation | - | 0.9342 | 93.42% |
| Skin irritation | - | 0.5714 | 57.14% |
| Skin corrosion | - | 0.8214 | 82.14% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4241 | 42.41% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5106 | 51.06% |
| skin sensitisation | + | 0.6600 | 66.00% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6355 | 63.55% |
| Acute Oral Toxicity (c) | III | 0.6106 | 61.06% |
| Estrogen receptor binding | - | 0.5497 | 54.97% |
| Androgen receptor binding | - | 0.7852 | 78.52% |
| Thyroid receptor binding | + | 0.6137 | 61.37% |
| Glucocorticoid receptor binding | - | 0.5122 | 51.22% |
| Aromatase binding | - | 0.5162 | 51.62% |
| PPAR gamma | + | 0.5904 | 59.04% |
| Honey bee toxicity | - | 0.6400 | 64.00% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.9000 | 90.00% |
| Fish aquatic toxicity | - | 0.6098 | 60.98% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.31% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.70% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.00% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.18% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.36% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.59% | 86.33% |
| CHEMBL5251 | Q06187 | Tyrosine-protein kinase BTK | 81.50% | 98.51% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163041280 |
| LOTUS | LTS0261309 |
| wikiData | Q105372629 |