Zwittermicin A
| Internal ID | 124d28a2-4a12-4e88-bbf1-0dccf6586c3c |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2S,3R,4R)-4,8-diamino-N-[1-amino-3-(carbamoylamino)-1-oxopropan-2-yl]-2,3,5,7,9-pentahydroxynonanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H28N6O8/c14-4(3-20)6(21)1-7(22)8(15)9(23)10(24)12(26)19-5(11(16)25)2-18-13(17)27/h4-10,20-24H,1-3,14-15H2,(H2,16,25)(H,19,26)(H3,17,18,27)/t4?,5?,6?,7?,8-,9-,10+/m1/s1 |
| InChI Key | FYIPKJHNWFVEIR-WMNLMFOASA-N |
| Popularity | 35 references in papers |
| Molecular Formula | C13H28N6O8 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.19686187 g/mol |
| Topological Polar Surface Area (TPSA) | 281.00 Ų |
| XlogP | -7.30 |
| Atomic LogP (AlogP) | -6.89 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 12 |
| DTXSID901027533 |
| 155547-95-8 |
| RefChem:934574 |
| DTXCID801513125 |
| (2S,3R,4R,5R,7R,8S)-4,8-diamino-N-((2S)-1-amino-3-(carbamoylamino)-1-oxopropan-2-yl)-2,3,5,7,9-pentahydroxynonanamide |
| (2S,3R,4R)-4,8-diamino-N-[1-amino-3-(carbamoylamino)-1-oxopropan-2-yl]-2,3,5,7,9-pentahydroxynonanamide |
| CHEBI:199976 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4638 | 46.38% |
| Caco-2 | - | 0.9389 | 93.89% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5431 | 54.31% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9479 | 94.79% |
| OATP1B3 inhibitior | + | 0.9262 | 92.62% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9672 | 96.72% |
| P-glycoprotein inhibitior | - | 0.7918 | 79.18% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | - | 0.5116 | 51.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7755 | 77.55% |
| CYP3A4 inhibition | - | 0.9130 | 91.30% |
| CYP2C9 inhibition | - | 0.9131 | 91.31% |
| CYP2C19 inhibition | - | 0.8934 | 89.34% |
| CYP2D6 inhibition | - | 0.9377 | 93.77% |
| CYP1A2 inhibition | - | 0.8840 | 88.40% |
| CYP2C8 inhibition | - | 0.8982 | 89.82% |
| CYP inhibitory promiscuity | - | 0.9800 | 98.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7911 | 79.11% |
| Carcinogenicity (trinary) | Non-required | 0.7049 | 70.49% |
| Eye corrosion | - | 0.9789 | 97.89% |
| Eye irritation | - | 0.9823 | 98.23% |
| Skin irritation | - | 0.7672 | 76.72% |
| Skin corrosion | - | 0.9559 | 95.59% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5842 | 58.42% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5988 | 59.88% |
| skin sensitisation | - | 0.8779 | 87.79% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6134 | 61.34% |
| Acute Oral Toxicity (c) | III | 0.6287 | 62.87% |
| Estrogen receptor binding | + | 0.6375 | 63.75% |
| Androgen receptor binding | - | 0.5685 | 56.85% |
| Thyroid receptor binding | + | 0.6481 | 64.81% |
| Glucocorticoid receptor binding | - | 0.4651 | 46.51% |
| Aromatase binding | - | 0.5524 | 55.24% |
| PPAR gamma | + | 0.5273 | 52.73% |
| Honey bee toxicity | - | 0.8618 | 86.18% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.9744 | 97.44% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.44% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.24% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.96% | 98.95% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 92.69% | 98.05% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 90.67% | 92.29% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.19% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.46% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.02% | 90.20% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.26% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.02% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.94% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.99% | 99.17% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.56% | 83.10% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 83.83% | 96.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.97% | 91.19% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 82.20% | 89.33% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 82.18% | 96.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.53% | 94.33% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 81.25% | 96.67% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.12% | 87.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.20% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21120914 |
| LOTUS | LTS0001765 |
| wikiData | Q75068713 |