(Z,2R)-16-bromohexadec-15-en-3,5,13-triyne-1,2-diol
| Internal ID | f09b041c-e572-4167-997a-4da88af1d55a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Polyols > 1,2-diols |
| IUPAC Name | (Z,2R)-16-bromohexadec-15-en-3,5,13-triyne-1,2-diol |
| SMILES (Canonical) | C(CCCC#CC#CC(CO)O)CCC#CC=CBr |
| SMILES (Isomeric) | C(CCCC#CC#C[C@H](CO)O)CCC#C/C=C\Br |
| InChI | InChI=1S/C16H19BrO2/c17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(19)15-18/h12,14,16,18-19H,1-6,15H2/b14-12-/t16-/m1/s1 |
| InChI Key | VNGBJHIEIWROOZ-OBEJXRGXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H19BrO2 |
| Molecular Weight | 323.22 g/mol |
| Exact Mass | 322.05684 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 2.60 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9684 | 96.84% |
| Caco-2 | - | 0.7238 | 72.38% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5935 | 59.35% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9125 | 91.25% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9074 | 90.74% |
| P-glycoprotein inhibitior | - | 0.9384 | 93.84% |
| P-glycoprotein substrate | - | 0.8807 | 88.07% |
| CYP3A4 substrate | - | 0.5192 | 51.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7763 | 77.63% |
| CYP3A4 inhibition | - | 0.7886 | 78.86% |
| CYP2C9 inhibition | - | 0.7861 | 78.61% |
| CYP2C19 inhibition | - | 0.7909 | 79.09% |
| CYP2D6 inhibition | - | 0.9261 | 92.61% |
| CYP1A2 inhibition | - | 0.6432 | 64.32% |
| CYP2C8 inhibition | - | 0.7766 | 77.66% |
| CYP inhibitory promiscuity | - | 0.8322 | 83.22% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6045 | 60.45% |
| Carcinogenicity (trinary) | Non-required | 0.5592 | 55.92% |
| Eye corrosion | + | 0.5822 | 58.22% |
| Eye irritation | - | 0.9299 | 92.99% |
| Skin irritation | - | 0.5228 | 52.28% |
| Skin corrosion | - | 0.8050 | 80.50% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6494 | 64.94% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | + | 0.6660 | 66.60% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6210 | 62.10% |
| Acute Oral Toxicity (c) | III | 0.4942 | 49.42% |
| Estrogen receptor binding | + | 0.6675 | 66.75% |
| Androgen receptor binding | - | 0.6715 | 67.15% |
| Thyroid receptor binding | + | 0.7529 | 75.29% |
| Glucocorticoid receptor binding | - | 0.4672 | 46.72% |
| Aromatase binding | + | 0.5646 | 56.46% |
| PPAR gamma | + | 0.8462 | 84.62% |
| Honey bee toxicity | - | 0.7229 | 72.29% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6174 | 61.74% |
| Fish aquatic toxicity | - | 0.7669 | 76.69% |
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 | 91.38% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.45% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.84% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.99% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.28% | 99.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.37% | 87.45% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.17% | 94.45% |
| CHEMBL3587 | Q02750 | Dual specificity mitogen-activated protein kinase kinase 1 | 82.27% | 97.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.50% | 98.95% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 80.49% | 95.52% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.31% | 95.58% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162968666 |
| LOTUS | LTS0146432 |
| wikiData | Q105289592 |