apo-Enterobactin
| Internal ID | 48d58f78-3eb3-425b-9990-a95d9e1f4c33 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides > Hippuric acids and derivatives > Hippuric acids |
| IUPAC Name | 2-[(2,3-dihydroxybenzoyl)amino]-3-[2-[(2,3-dihydroxybenzoyl)amino]-3-[2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoyl]oxypropanoyl]oxypropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H29N3O16/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45) |
| InChI Key | NTWRWGRCGVKQNS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H29N3O16 |
| Molecular Weight | 687.60 g/mol |
| Exact Mass | 687.15478185 g/mol |
| Topological Polar Surface Area (TPSA) | 319.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | -1.22 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5947 | 59.47% |
| Caco-2 | - | 0.8908 | 89.08% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5444 | 54.44% |
| OATP2B1 inhibitior | - | 0.5688 | 56.88% |
| OATP1B1 inhibitior | + | 0.9272 | 92.72% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8810 | 88.10% |
| P-glycoprotein inhibitior | + | 0.7281 | 72.81% |
| P-glycoprotein substrate | - | 0.7803 | 78.03% |
| CYP3A4 substrate | - | 0.5260 | 52.60% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.8771 | 87.71% |
| CYP3A4 inhibition | - | 0.6913 | 69.13% |
| CYP2C9 inhibition | - | 0.8347 | 83.47% |
| CYP2C19 inhibition | - | 0.8683 | 86.83% |
| CYP2D6 inhibition | - | 0.8753 | 87.53% |
| CYP1A2 inhibition | - | 0.6918 | 69.18% |
| CYP2C8 inhibition | - | 0.8348 | 83.48% |
| CYP inhibitory promiscuity | - | 0.8591 | 85.91% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.7719 | 77.19% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9145 | 91.45% |
| Skin irritation | - | 0.8115 | 81.15% |
| Skin corrosion | - | 0.9628 | 96.28% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5220 | 52.20% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.7143 | 71.43% |
| skin sensitisation | - | 0.8951 | 89.51% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7104 | 71.04% |
| Acute Oral Toxicity (c) | III | 0.7413 | 74.13% |
| Estrogen receptor binding | + | 0.7280 | 72.80% |
| Androgen receptor binding | + | 0.7542 | 75.42% |
| Thyroid receptor binding | + | 0.5151 | 51.51% |
| Glucocorticoid receptor binding | - | 0.4782 | 47.82% |
| Aromatase binding | - | 0.4921 | 49.21% |
| PPAR gamma | + | 0.7286 | 72.86% |
| Honey bee toxicity | - | 0.9359 | 93.59% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.8050 | 80.50% |
| Fish aquatic toxicity | + | 0.8589 | 85.89% |
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 | 94.97% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.92% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.98% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.25% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.45% | 90.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.14% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.06% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.86% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.61% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.48% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.47% | 94.45% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 86.14% | 92.80% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.64% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.57% | 94.73% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.64% | 82.86% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.18% | 96.00% |
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 | 46184391 |
| LOTUS | LTS0111584 |
| wikiData | Q104180011 |