Antibiotic KA 7367B
| Internal ID | a3a7dc4a-8d1c-4431-a76d-630b5e0e8384 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Trialkylamines |
| IUPAC Name | [(E)-hex-1-enyl]-[(2S,3S)-3-hydroxybutan-2-yl]imino-oxidoazanium |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H20N2O2/c1-4-5-6-7-8-12(14)11-9(2)10(3)13/h7-10,13H,4-6H2,1-3H3/b8-7+,12-11?/t9-,10-/m0/s1 |
| InChI Key | YSGFBXZSDXVSLM-IZPMOTALSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C10H20N2O2 |
| Molecular Weight | 200.28 g/mol |
| Exact Mass | 200.152477885 g/mol |
| Topological Polar Surface Area (TPSA) | 61.30 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.42 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| KA 7367B |
| (S-(R*,R*-(Z,E)))-3-(1-Hexenyl-ONN-azoxy)-2-butanol |
| 2-Butanol, 3-(1-hexenyl-ONN-azoxy)-, (S-(R*,R*-(Z,E)))- |
| [(E)-hex-1-enyl]-[(2S,3S)-3-hydroxybutan-2-yl]imino-oxidoazanium |
| SCHEMBL29885411 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9256 | 92.56% |
| Caco-2 | + | 0.5741 | 57.41% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4332 | 43.32% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8192 | 81.92% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8761 | 87.61% |
| P-glycoprotein inhibitior | - | 0.9590 | 95.90% |
| P-glycoprotein substrate | - | 0.8655 | 86.55% |
| CYP3A4 substrate | - | 0.5641 | 56.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8484 | 84.84% |
| CYP3A4 inhibition | - | 0.8420 | 84.20% |
| CYP2C9 inhibition | - | 0.7754 | 77.54% |
| CYP2C19 inhibition | - | 0.7453 | 74.53% |
| CYP2D6 inhibition | - | 0.8703 | 87.03% |
| CYP1A2 inhibition | - | 0.6496 | 64.96% |
| CYP2C8 inhibition | - | 0.9271 | 92.71% |
| CYP inhibitory promiscuity | - | 0.8829 | 88.29% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Danger | 0.6289 | 62.89% |
| Eye corrosion | - | 0.9273 | 92.73% |
| Eye irritation | - | 0.9838 | 98.38% |
| Skin irritation | - | 0.6581 | 65.81% |
| Skin corrosion | - | 0.8916 | 89.16% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6421 | 64.21% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5415 | 54.15% |
| skin sensitisation | - | 0.7651 | 76.51% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.4588 | 45.88% |
| Acute Oral Toxicity (c) | III | 0.6455 | 64.55% |
| Estrogen receptor binding | - | 0.8709 | 87.09% |
| Androgen receptor binding | - | 0.6658 | 66.58% |
| Thyroid receptor binding | - | 0.5969 | 59.69% |
| Glucocorticoid receptor binding | - | 0.6366 | 63.66% |
| Aromatase binding | - | 0.7353 | 73.53% |
| PPAR gamma | - | 0.7088 | 70.88% |
| Honey bee toxicity | - | 0.9587 | 95.87% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6368 | 63.68% |
| Fish aquatic toxicity | - | 0.4936 | 49.36% |
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 | 96.28% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.99% | 85.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.49% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.21% | 92.86% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.51% | 92.88% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.10% | 99.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.03% | 87.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.10% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.76% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 87.49% | 89.76% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.06% | 95.58% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.94% | 97.25% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.53% | 96.61% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.80% | 91.81% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.08% | 92.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.51% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.10% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.79% | 93.67% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.08% | 98.35% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.61% | 96.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.36% | 92.29% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.07% | 98.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6439123 |
| LOTUS | LTS0165397 |
| wikiData | Q105359595 |