Bipolamide B
| Internal ID | 36cf8726-1242-4d60-b91b-73d263cae337 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Primary carboxylic acid amides |
| IUPAC Name | (2E,4E,6E)-6,8-dimethyldeca-2,4,6-trienamide |
| SMILES (Canonical) | CCC(C)C=C(C)C=CC=CC(=O)N |
| SMILES (Isomeric) | CCC(C)/C=C(\C)/C=C/C=C/C(=O)N |
| InChI | InChI=1S/C12H19NO/c1-4-10(2)9-11(3)7-5-6-8-12(13)14/h5-10H,4H2,1-3H3,(H2,13,14)/b7-5+,8-6+,11-9+ |
| InChI Key | SVYJJKONBNGLHF-NDNIUKBNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H19NO |
| Molecular Weight | 193.28 g/mol |
| Exact Mass | 193.146664230 g/mol |
| Topological Polar Surface Area (TPSA) | 43.10 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| (2E,4E,6E)-6,8-dimethyldeca-2,4,6-trienamide |
| RefChem:917221 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.9348 | 93.48% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4480 | 44.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9115 | 91.15% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7063 | 70.63% |
| P-glycoprotein inhibitior | - | 0.9861 | 98.61% |
| P-glycoprotein substrate | - | 0.9069 | 90.69% |
| CYP3A4 substrate | - | 0.6440 | 64.40% |
| CYP2C9 substrate | - | 0.5949 | 59.49% |
| CYP2D6 substrate | - | 0.8954 | 89.54% |
| CYP3A4 inhibition | - | 0.9002 | 90.02% |
| CYP2C9 inhibition | - | 0.8007 | 80.07% |
| CYP2C19 inhibition | - | 0.9193 | 91.93% |
| CYP2D6 inhibition | - | 0.8721 | 87.21% |
| CYP1A2 inhibition | - | 0.7185 | 71.85% |
| CYP2C8 inhibition | - | 0.9614 | 96.14% |
| CYP inhibitory promiscuity | - | 0.7172 | 71.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5400 | 54.00% |
| Carcinogenicity (trinary) | Danger | 0.3735 | 37.35% |
| Eye corrosion | + | 0.4667 | 46.67% |
| Eye irritation | - | 0.5749 | 57.49% |
| Skin irritation | - | 0.7016 | 70.16% |
| Skin corrosion | - | 0.9024 | 90.24% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6903 | 69.03% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8324 | 83.24% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6100 | 61.00% |
| Acute Oral Toxicity (c) | III | 0.7099 | 70.99% |
| Estrogen receptor binding | - | 0.8058 | 80.58% |
| Androgen receptor binding | - | 0.8713 | 87.13% |
| Thyroid receptor binding | - | 0.7459 | 74.59% |
| Glucocorticoid receptor binding | - | 0.8615 | 86.15% |
| Aromatase binding | - | 0.7882 | 78.82% |
| PPAR gamma | - | 0.7470 | 74.70% |
| Honey bee toxicity | - | 0.9447 | 94.47% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.4814 | 48.14% |
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 | 96.34% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.31% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.24% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.78% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.42% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.78% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.71% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.24% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.58% | 97.47% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.83% | 83.10% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.48% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76285554 |
| LOTUS | LTS0017438 |
| wikiData | Q77280195 |