Synechobactin B
| Internal ID | 36215339-17d1-4204-af42-92afd19f7612 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroxy fatty acids |
| IUPAC Name | 2-[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxoethyl]-4-[3-[decanoyl(hydroxy)amino]propylamino]-2-hydroxy-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H44N4O9/c1-3-4-5-6-7-8-9-12-22(32)28(37)16-11-14-26-21(31)18-24(35,23(33)34)17-20(30)25-13-10-15-27(36)19(2)29/h35-37H,3-18H2,1-2H3,(H,25,30)(H,26,31)(H,33,34) |
| InChI Key | DCRDXSPHBGCFJE-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C24H44N4O9 |
| Molecular Weight | 532.60 g/mol |
| Exact Mass | 532.31082899 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.19 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 21 |
| DTXSID001046954 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6174 | 61.74% |
| Caco-2 | - | 0.8627 | 86.27% |
| Blood Brain Barrier | + | 0.6330 | 63.30% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6595 | 65.95% |
| OATP2B1 inhibitior | - | 0.7188 | 71.88% |
| OATP1B1 inhibitior | + | 0.8774 | 87.74% |
| OATP1B3 inhibitior | + | 0.9350 | 93.50% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6321 | 63.21% |
| P-glycoprotein inhibitior | + | 0.5741 | 57.41% |
| P-glycoprotein substrate | + | 0.5175 | 51.75% |
| CYP3A4 substrate | + | 0.5713 | 57.13% |
| CYP2C9 substrate | - | 0.5872 | 58.72% |
| CYP2D6 substrate | - | 0.8686 | 86.86% |
| CYP3A4 inhibition | - | 0.7087 | 70.87% |
| CYP2C9 inhibition | - | 0.7979 | 79.79% |
| CYP2C19 inhibition | - | 0.7417 | 74.17% |
| CYP2D6 inhibition | - | 0.8850 | 88.50% |
| CYP1A2 inhibition | - | 0.8116 | 81.16% |
| CYP2C8 inhibition | - | 0.8283 | 82.83% |
| CYP inhibitory promiscuity | - | 0.9419 | 94.19% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.5159 | 51.59% |
| Eye corrosion | - | 0.9786 | 97.86% |
| Eye irritation | - | 0.8514 | 85.14% |
| Skin irritation | - | 0.7899 | 78.99% |
| Skin corrosion | - | 0.9350 | 93.50% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5198 | 51.98% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5166 | 51.66% |
| skin sensitisation | - | 0.8315 | 83.15% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7893 | 78.93% |
| Acute Oral Toxicity (c) | III | 0.5903 | 59.03% |
| Estrogen receptor binding | + | 0.6563 | 65.63% |
| Androgen receptor binding | + | 0.6760 | 67.60% |
| Thyroid receptor binding | - | 0.4944 | 49.44% |
| Glucocorticoid receptor binding | - | 0.5206 | 52.06% |
| Aromatase binding | + | 0.5234 | 52.34% |
| PPAR gamma | + | 0.5580 | 55.80% |
| Honey bee toxicity | - | 0.9378 | 93.78% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7130 | 71.30% |
| Fish aquatic toxicity | + | 0.7562 | 75.62% |
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 | 98.61% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.22% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.69% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.00% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.13% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.16% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.54% | 94.73% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 87.23% | 86.67% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.06% | 89.63% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.49% | 92.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.75% | 96.90% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.18% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.62% | 93.56% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 81.39% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21778356 |
| LOTUS | LTS0197118 |
| wikiData | Q104246404 |