Vulnibactin
| Internal ID | a68f3752-d57c-4a26-9e32-1eb6e564f7fe |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Salicylamides |
| IUPAC Name | N-[3-[3-[(2,3-dihydroxybenzoyl)amino]propyl-[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propyl]-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide |
| SMILES (Canonical) | CC1C(N=C(O1)C2=CC=CC=C2O)C(=O)NCCCN(CCCNC(=O)C3=C(C(=CC=C3)O)O)C(=O)C4C(OC(=N4)C5=CC=CC=C5O)C |
| SMILES (Isomeric) | CC1C(N=C(O1)C2=CC=CC=C2O)C(=O)NCCCN(CCCNC(=O)C3=C(C(=CC=C3)O)O)C(=O)C4C(OC(=N4)C5=CC=CC=C5O)C |
| InChI | InChI=1S/C35H39N5O9/c1-20-28(38-33(48-20)22-10-3-5-13-25(22)41)32(46)37-17-9-19-40(18-8-16-36-31(45)24-12-7-15-27(43)30(24)44)35(47)29-21(2)49-34(39-29)23-11-4-6-14-26(23)42/h3-7,10-15,20-21,28-29,41-44H,8-9,16-19H2,1-2H3,(H,36,45)(H,37,46) |
| InChI Key | CYQRDZPBFHTFJZ-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C35H39N5O9 |
| Molecular Weight | 673.70 g/mol |
| Exact Mass | 673.27477784 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7877 | 78.77% |
| Caco-2 | - | 0.8710 | 87.10% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6197 | 61.97% |
| OATP2B1 inhibitior | + | 0.5718 | 57.18% |
| OATP1B1 inhibitior | + | 0.8286 | 82.86% |
| OATP1B3 inhibitior | + | 0.9234 | 92.34% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8898 | 88.98% |
| P-glycoprotein inhibitior | + | 0.7833 | 78.33% |
| P-glycoprotein substrate | + | 0.8757 | 87.57% |
| CYP3A4 substrate | + | 0.6573 | 65.73% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8617 | 86.17% |
| CYP3A4 inhibition | - | 0.6528 | 65.28% |
| CYP2C9 inhibition | - | 0.8733 | 87.33% |
| CYP2C19 inhibition | - | 0.8561 | 85.61% |
| CYP2D6 inhibition | - | 0.8177 | 81.77% |
| CYP1A2 inhibition | - | 0.8877 | 88.77% |
| CYP2C8 inhibition | + | 0.4821 | 48.21% |
| CYP inhibitory promiscuity | - | 0.9314 | 93.14% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6738 | 67.38% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9314 | 93.14% |
| Skin irritation | - | 0.7662 | 76.62% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | + | 0.5663 | 56.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6206 | 62.06% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8634 | 86.34% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7780 | 77.80% |
| Acute Oral Toxicity (c) | III | 0.6488 | 64.88% |
| Estrogen receptor binding | + | 0.8098 | 80.98% |
| Androgen receptor binding | + | 0.7712 | 77.12% |
| Thyroid receptor binding | + | 0.5569 | 55.69% |
| Glucocorticoid receptor binding | + | 0.6597 | 65.97% |
| Aromatase binding | + | 0.6469 | 64.69% |
| PPAR gamma | + | 0.7420 | 74.20% |
| Honey bee toxicity | - | 0.8942 | 89.42% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7584 | 75.84% |
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 | 98.01% | 98.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 95.57% | 81.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.24% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.07% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.98% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.94% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.23% | 95.56% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.38% | 87.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.09% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.57% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 84.64% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.18% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.26% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 136845272 |
| LOTUS | LTS0037636 |
| wikiData | Q77381382 |