Catenulobactin B
| Internal ID | bf72908e-4500-4afc-9ce5-6dfadaed4145 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2R)-5-[hydroxy-[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]-2-[[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]pentanoic acid |
| SMILES (Canonical) | CC1C(N=C(O1)C2=CC=CC=C2O)C(=O)NC(CCCN(C(=O)C3C(OC(=N3)C4=CC=CC=C4O)C)O)C(=O)O |
| SMILES (Isomeric) | C[C@@H]1[C@H](N=C(O1)C2=CC=CC=C2O)C(=O)N[C@H](CCCN(C(=O)[C@@H]3[C@H](OC(=N3)C4=CC=CC=C4O)C)O)C(=O)O |
| InChI | InChI=1S/C27H30N4O9/c1-14-21(29-24(39-14)16-8-3-5-11-19(16)32)23(34)28-18(27(36)37)10-7-13-31(38)26(35)22-15(2)40-25(30-22)17-9-4-6-12-20(17)33/h3-6,8-9,11-12,14-15,18,21-22,32-33,38H,7,10,13H2,1-2H3,(H,28,34)(H,36,37)/t14-,15-,18-,21+,22+/m1/s1 |
| InChI Key | LDZQYJVRAADCDV-BUKMRGBOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H30N4O9 |
| Molecular Weight | 554.50 g/mol |
| Exact Mass | 554.20127855 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.43 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 10 |
| CHEMBL4203263 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5473 | 54.73% |
| Caco-2 | - | 0.8761 | 87.61% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7699 | 76.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8496 | 84.96% |
| OATP1B3 inhibitior | + | 0.9297 | 92.97% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8311 | 83.11% |
| BSEP inhibitior | + | 0.7413 | 74.13% |
| P-glycoprotein inhibitior | + | 0.6724 | 67.24% |
| P-glycoprotein substrate | + | 0.5532 | 55.32% |
| CYP3A4 substrate | + | 0.6608 | 66.08% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.8704 | 87.04% |
| CYP3A4 inhibition | - | 0.5162 | 51.62% |
| CYP2C9 inhibition | - | 0.6867 | 68.67% |
| CYP2C19 inhibition | - | 0.6233 | 62.33% |
| CYP2D6 inhibition | - | 0.8285 | 82.85% |
| CYP1A2 inhibition | - | 0.7887 | 78.87% |
| CYP2C8 inhibition | - | 0.6932 | 69.32% |
| CYP inhibitory promiscuity | - | 0.7927 | 79.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5293 | 52.93% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9456 | 94.56% |
| Skin irritation | - | 0.7789 | 77.89% |
| Skin corrosion | - | 0.9310 | 93.10% |
| Ames mutagenesis | - | 0.5337 | 53.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6076 | 60.76% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6156 | 61.56% |
| skin sensitisation | - | 0.8463 | 84.63% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6331 | 63.31% |
| Acute Oral Toxicity (c) | III | 0.6261 | 62.61% |
| Estrogen receptor binding | + | 0.7331 | 73.31% |
| Androgen receptor binding | + | 0.7629 | 76.29% |
| Thyroid receptor binding | + | 0.5548 | 55.48% |
| Glucocorticoid receptor binding | + | 0.6515 | 65.15% |
| Aromatase binding | + | 0.6397 | 63.97% |
| PPAR gamma | + | 0.6740 | 67.40% |
| Honey bee toxicity | - | 0.9078 | 90.78% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8023 | 80.23% |
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 | 98.04% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.56% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.81% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.34% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.56% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.38% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.71% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 87.46% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.85% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.88% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.26% | 93.10% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.05% | 95.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.40% | 98.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.90% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590147 |
| LOTUS | LTS0132986 |
| wikiData | Q105150471 |