(E,2R)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol
| Internal ID | df47fabe-0404-4988-b613-5e1a6cacb2c5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Polyols > 1,2-diols |
| IUPAC Name | (E,2R)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H15BrO2/c17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(19)15-18/h12,14,16,18-19H,1-3,5,15H2/b14-12+/t16-/m1/s1 |
| InChI Key | XHSHGEFDZILCJI-WCRPCQDQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H15BrO2 |
| Molecular Weight | 319.19 g/mol |
| Exact Mass | 318.02554 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 1.82 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9622 | 96.22% |
| Caco-2 | - | 0.8171 | 81.71% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5706 | 57.06% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9012 | 90.12% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9099 | 90.99% |
| P-glycoprotein inhibitior | - | 0.9376 | 93.76% |
| P-glycoprotein substrate | - | 0.8862 | 88.62% |
| CYP3A4 substrate | - | 0.5302 | 53.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7763 | 77.63% |
| CYP3A4 inhibition | - | 0.7429 | 74.29% |
| CYP2C9 inhibition | - | 0.7943 | 79.43% |
| CYP2C19 inhibition | - | 0.7805 | 78.05% |
| CYP2D6 inhibition | - | 0.9279 | 92.79% |
| CYP1A2 inhibition | - | 0.6268 | 62.68% |
| CYP2C8 inhibition | - | 0.7931 | 79.31% |
| CYP inhibitory promiscuity | - | 0.7999 | 79.99% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6145 | 61.45% |
| Carcinogenicity (trinary) | Non-required | 0.4996 | 49.96% |
| Eye corrosion | + | 0.6478 | 64.78% |
| Eye irritation | - | 0.9283 | 92.83% |
| Skin irritation | + | 0.5746 | 57.46% |
| Skin corrosion | - | 0.6063 | 60.63% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5646 | 56.46% |
| Micronuclear | - | 0.9368 | 93.68% |
| Hepatotoxicity | + | 0.5428 | 54.28% |
| skin sensitisation | + | 0.6337 | 63.37% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6361 | 63.61% |
| Acute Oral Toxicity (c) | III | 0.4119 | 41.19% |
| Estrogen receptor binding | + | 0.6906 | 69.06% |
| Androgen receptor binding | - | 0.6554 | 65.54% |
| Thyroid receptor binding | + | 0.7557 | 75.57% |
| Glucocorticoid receptor binding | + | 0.5723 | 57.23% |
| Aromatase binding | + | 0.6507 | 65.07% |
| PPAR gamma | + | 0.8122 | 81.22% |
| Honey bee toxicity | - | 0.7657 | 76.57% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.8719 | 87.19% |
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 | 88.97% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.84% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.24% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.71% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.41% | 99.17% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 82.56% | 95.52% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.97% | 91.11% |
| CHEMBL3587 | Q02750 | Dual specificity mitogen-activated protein kinase kinase 1 | 81.22% | 97.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.47% | 95.58% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.05% | 87.45% |
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 | 92033568 |
| LOTUS | LTS0164608 |
| wikiData | Q105328269 |