Bipolamide A
| Internal ID | a837cf94-5542-467f-860d-b618ce32dd79 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | (2E,4E,6E)-N-[(2R,3S)-1,3-dihydroxy-3-methyl-4-oxopentan-2-yl]-6,8-dimethyldeca-2,4,6-trienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H29NO4/c1-6-13(2)11-14(3)9-7-8-10-17(22)19-16(12-20)18(5,23)15(4)21/h7-11,13,16,20,23H,6,12H2,1-5H3,(H,19,22)/b9-7+,10-8+,14-11+/t13?,16-,18-/m1/s1 |
| InChI Key | FFRMROQLCVKCCL-PUWZGUPBSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H29NO4 |
| Molecular Weight | 323.40 g/mol |
| Exact Mass | 323.20965841 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.91 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| (2E,4E,6E)-N-((2R,3S)-1,3-dihydroxy-3-methyl-4-oxopentan-2-yl)-6,8-dimethyldeca-2,4,6-trienamide |
| (2E,4E,6E)-N-[(2R,3S)-1,3-dihydroxy-3-methyl-4-oxopentan-2-yl]-6,8-dimethyldeca-2,4,6-trienamide |
| RefChem:119927 |
| CHEBI:211426 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9324 | 93.24% |
| Caco-2 | - | 0.5498 | 54.98% |
| Blood Brain Barrier | + | 0.6149 | 61.49% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5927 | 59.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8688 | 86.88% |
| OATP1B3 inhibitior | + | 0.9280 | 92.80% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5122 | 51.22% |
| P-glycoprotein inhibitior | - | 0.8604 | 86.04% |
| P-glycoprotein substrate | - | 0.7201 | 72.01% |
| CYP3A4 substrate | + | 0.5264 | 52.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9006 | 90.06% |
| CYP3A4 inhibition | - | 0.8705 | 87.05% |
| CYP2C9 inhibition | - | 0.7624 | 76.24% |
| CYP2C19 inhibition | - | 0.8211 | 82.11% |
| CYP2D6 inhibition | - | 0.8596 | 85.96% |
| CYP1A2 inhibition | - | 0.7731 | 77.31% |
| CYP2C8 inhibition | - | 0.8729 | 87.29% |
| CYP inhibitory promiscuity | - | 0.8385 | 83.85% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6485 | 64.85% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9892 | 98.92% |
| Skin irritation | - | 0.7686 | 76.86% |
| Skin corrosion | - | 0.9552 | 95.52% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3648 | 36.48% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8461 | 84.61% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5078 | 50.78% |
| Acute Oral Toxicity (c) | III | 0.5812 | 58.12% |
| Estrogen receptor binding | - | 0.5258 | 52.58% |
| Androgen receptor binding | - | 0.7414 | 74.14% |
| Thyroid receptor binding | + | 0.5428 | 54.28% |
| Glucocorticoid receptor binding | - | 0.5737 | 57.37% |
| Aromatase binding | + | 0.5740 | 57.40% |
| PPAR gamma | - | 0.5575 | 55.75% |
| Honey bee toxicity | - | 0.8777 | 87.77% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.5206 | 52.06% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.82% | 98.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.81% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.58% | 89.34% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.40% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.35% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.54% | 94.45% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.30% | 97.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.12% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.58% | 99.17% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 86.01% | 99.43% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 85.82% | 98.57% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.42% | 97.25% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.37% | 89.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.06% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.39% | 92.86% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.03% | 98.75% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.07% | 82.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.45% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102339701 |
| LOTUS | LTS0136852 |
| wikiData | Q104994629 |