Vulnibactin 3
| Internal ID | 88bdecd4-d318-4d0f-bb11-3cdd9c80437c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Salicylamides |
| IUPAC Name | N-[3-[3-[(2,3-dihydroxybenzoyl)amino]propylamino]propyl]-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H30N4O6/c1-15-20(28-24(34-15)16-7-2-3-9-18(16)29)23(33)27-14-6-12-25-11-5-13-26-22(32)17-8-4-10-19(30)21(17)31/h2-4,7-10,15,20,25,29-31H,5-6,11-14H2,1H3,(H,26,32)(H,27,33) |
| InChI Key | OPCNBYUJAGAASS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H30N4O6 |
| Molecular Weight | 470.50 g/mol |
| Exact Mass | 470.21653469 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.25 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 11 |
| N-[3-[3-[(2,3-dihydroxybenzoyl)amino]propylamino]propyl]-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide |
| 2,3-Dihydroxy-N-(3-((3-((hydroxy(2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl)methylidene)amino)propyl)amino)propyl)benzene-1-carboximidate |
| 2,3-Dihydroxy-N-(3-{[3-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)propyl]amino}propyl)benzene-1-carboximidate |
| N-(3-(3-((2,3-dihydroxybenzoyl)amino)propylamino)propyl)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide |
| RefChem:194705 |
| SCHEMBL30743043 |
| CHEBI:212644 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8795 | 87.95% |
| Caco-2 | - | 0.8203 | 82.03% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6558 | 65.58% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8540 | 85.40% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6618 | 66.18% |
| P-glycoprotein inhibitior | + | 0.7033 | 70.33% |
| P-glycoprotein substrate | + | 0.8991 | 89.91% |
| CYP3A4 substrate | + | 0.6098 | 60.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8002 | 80.02% |
| CYP3A4 inhibition | - | 0.6597 | 65.97% |
| CYP2C9 inhibition | - | 0.8559 | 85.59% |
| CYP2C19 inhibition | - | 0.8270 | 82.70% |
| CYP2D6 inhibition | - | 0.8268 | 82.68% |
| CYP1A2 inhibition | - | 0.8135 | 81.35% |
| CYP2C8 inhibition | + | 0.5180 | 51.80% |
| CYP inhibitory promiscuity | - | 0.8972 | 89.72% |
| UGT catelyzed | + | 0.7362 | 73.62% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6913 | 69.13% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9654 | 96.54% |
| Skin irritation | - | 0.7632 | 76.32% |
| Skin corrosion | - | 0.9300 | 93.00% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4666 | 46.66% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5946 | 59.46% |
| skin sensitisation | - | 0.8475 | 84.75% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7853 | 78.53% |
| Acute Oral Toxicity (c) | III | 0.6616 | 66.16% |
| Estrogen receptor binding | + | 0.6557 | 65.57% |
| Androgen receptor binding | + | 0.7021 | 70.21% |
| Thyroid receptor binding | + | 0.5502 | 55.02% |
| Glucocorticoid receptor binding | + | 0.5573 | 55.73% |
| Aromatase binding | + | 0.6047 | 60.47% |
| PPAR gamma | + | 0.6648 | 66.48% |
| Honey bee toxicity | - | 0.9277 | 92.77% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.6589 | 65.89% |
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 | 97.38% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.29% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.21% | 94.73% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 93.67% | 81.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.27% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.48% | 99.23% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 88.01% | 87.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.94% | 95.50% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.46% | 90.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.34% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 84.11% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.76% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.41% | 100.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.00% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.10% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139588390 |
| LOTUS | LTS0138608 |
| wikiData | Q104193581 |