Besarhanamide A
| Internal ID | 9e3a8f5a-6f79-4992-9e8e-fc0661e62091 |
| Taxonomy | Organoheterocyclic compounds > Epoxides |
| IUPAC Name | 3-[(E)-heptadec-3-enyl]-N-[(2R)-1-hydroxypropan-2-yl]oxirane-2-carboxamide |
| SMILES (Canonical) | CCCCCCCCCCCCCC=CCCC1C(O1)C(=O)NC(C)CO |
| SMILES (Isomeric) | CCCCCCCCCCCCC/C=C/CCC1C(O1)C(=O)N[C@H](C)CO |
| InChI | InChI=1S/C23H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22(27-21)23(26)24-20(2)19-25/h15-16,20-22,25H,3-14,17-19H2,1-2H3,(H,24,26)/b16-15+/t20-,21?,22?/m1/s1 |
| InChI Key | WFDZAQUSOQZZAS-HFXYZWCVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H43NO3 |
| Molecular Weight | 381.60 g/mol |
| Exact Mass | 381.32429423 g/mol |
| Topological Polar Surface Area (TPSA) | 61.90 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 5.29 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 18 |
| DTXSID901184739 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9424 | 94.24% |
| Caco-2 | - | 0.6881 | 68.81% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7126 | 71.26% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.7953 | 79.53% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5710 | 57.10% |
| P-glycoprotein inhibitior | - | 0.6123 | 61.23% |
| P-glycoprotein substrate | - | 0.7113 | 71.13% |
| CYP3A4 substrate | + | 0.5348 | 53.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8519 | 85.19% |
| CYP3A4 inhibition | - | 0.5734 | 57.34% |
| CYP2C9 inhibition | - | 0.7509 | 75.09% |
| CYP2C19 inhibition | - | 0.7965 | 79.65% |
| CYP2D6 inhibition | - | 0.7378 | 73.78% |
| CYP1A2 inhibition | - | 0.5993 | 59.93% |
| CYP2C8 inhibition | - | 0.8592 | 85.92% |
| CYP inhibitory promiscuity | - | 0.8762 | 87.62% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6609 | 66.09% |
| Eye corrosion | - | 0.9756 | 97.56% |
| Eye irritation | - | 0.8949 | 89.49% |
| Skin irritation | - | 0.7489 | 74.89% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6509 | 65.09% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5434 | 54.34% |
| skin sensitisation | - | 0.8574 | 85.74% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5551 | 55.51% |
| Acute Oral Toxicity (c) | III | 0.5893 | 58.93% |
| Estrogen receptor binding | - | 0.6262 | 62.62% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5777 | 57.77% |
| Aromatase binding | - | 0.6900 | 69.00% |
| PPAR gamma | + | 0.5358 | 53.58% |
| Honey bee toxicity | - | 0.9715 | 97.15% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.7349 | 73.49% |
| 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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.75% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.85% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.48% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.31% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.44% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.58% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.37% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.07% | 92.86% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.88% | 95.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.79% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.77% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.87% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.49% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.04% | 83.82% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.72% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.16% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.36% | 94.33% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.16% | 97.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.82% | 96.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.40% | 100.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.11% | 93.67% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.81% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.45% | 94.66% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.12% | 96.38% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.10% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.02% | 98.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.94% | 96.90% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.46% | 97.47% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.20% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.08% | 92.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102519656 |
| LOTUS | LTS0168473 |
| wikiData | Q77372447 |