Petrobactin sulfonate
| Internal ID | cbf393df-45df-4e68-83fb-0afb5aa5e472 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzenesulfonic acids and derivatives |
| IUPAC Name | 2-[2-[3-[3-[(3,4-dihydroxybenzoyl)amino]propylamino]propylamino]-2-oxoethyl]-4-[4-[3-[(3,4-dihydroxy-2-sulfobenzoyl)amino]propylamino]butylamino]-2-hydroxy-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H48N6O14S/c40-23-8-6-21(18-25(23)42)30(46)38-16-4-13-35-11-3-15-37-27(44)20-33(50,32(48)49)19-26(43)36-14-2-1-10-34-12-5-17-39-31(47)22-7-9-24(41)28(45)29(22)54(51,52)53/h6-9,18,34-35,40-42,45,50H,1-5,10-17,19-20H2,(H,36,43)(H,37,44)(H,38,46)(H,39,47)(H,48,49)(H,51,52,53) |
| InChI Key | KMZRMMARNMSLCX-UHFFFAOYSA-N |
| Popularity | 39 references in papers |
| Molecular Formula | C33H48N6O14S |
| Molecular Weight | 784.80 g/mol |
| Exact Mass | 784.29492140 g/mol |
| Topological Polar Surface Area (TPSA) | 342.00 Ų |
| XlogP | -6.30 |
| Atomic LogP (AlogP) | -1.13 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 25 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5641 | 56.41% |
| Caco-2 | - | 0.8647 | 86.47% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.3959 | 39.59% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8854 | 88.54% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6851 | 68.51% |
| P-glycoprotein inhibitior | + | 0.7393 | 73.93% |
| P-glycoprotein substrate | + | 0.7645 | 76.45% |
| CYP3A4 substrate | + | 0.5622 | 56.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8231 | 82.31% |
| CYP3A4 inhibition | - | 0.5980 | 59.80% |
| CYP2C9 inhibition | - | 0.7151 | 71.51% |
| CYP2C19 inhibition | - | 0.7784 | 77.84% |
| CYP2D6 inhibition | - | 0.8408 | 84.08% |
| CYP1A2 inhibition | - | 0.7735 | 77.35% |
| CYP2C8 inhibition | + | 0.5462 | 54.62% |
| CYP inhibitory promiscuity | - | 0.8939 | 89.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.7166 | 71.66% |
| Carcinogenicity (trinary) | Non-required | 0.6285 | 62.85% |
| Eye corrosion | - | 0.9789 | 97.89% |
| Eye irritation | - | 0.8968 | 89.68% |
| Skin irritation | - | 0.7637 | 76.37% |
| Skin corrosion | - | 0.8951 | 89.51% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6944 | 69.44% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8490 | 84.90% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8389 | 83.89% |
| Acute Oral Toxicity (c) | III | 0.6140 | 61.40% |
| Estrogen receptor binding | + | 0.7128 | 71.28% |
| Androgen receptor binding | + | 0.7881 | 78.81% |
| Thyroid receptor binding | + | 0.5240 | 52.40% |
| Glucocorticoid receptor binding | - | 0.4928 | 49.28% |
| Aromatase binding | + | 0.6127 | 61.27% |
| PPAR gamma | + | 0.6353 | 63.53% |
| Honey bee toxicity | - | 0.8822 | 88.22% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9707 | 97.07% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.60% | 91.11% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 96.24% | 85.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.24% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.70% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.86% | 94.73% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 89.54% | 87.67% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 88.87% | 93.81% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 87.63% | 96.67% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.46% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.70% | 96.90% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.49% | 94.42% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.85% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.50% | 90.71% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.36% | 93.04% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.89% | 81.11% |
| CHEMBL2216739 | Q92523 | Carnitine O-palmitoyltransferase 1, muscle isoform | 82.60% | 88.33% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 82.52% | 98.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.27% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.95% | 99.17% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.85% | 80.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 81.15% | 89.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.13% | 98.75% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.04% | 95.17% |
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 | 139583126 |
| LOTUS | LTS0062886 |
| wikiData | Q75053092 |