Bacillibactin C
| Internal ID | d7debf10-e65b-420b-9ac0-e74cf1c5b0cf |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides |
| IUPAC Name | (2S,3R)-2-[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]-3-[(2S,3R)-2-[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]-3-hydroxybutanoyl]oxybutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H30N4O13/c1-11(31)19(29-17(34)9-27-23(38)13-5-3-7-15(32)21(13)36)26(42)43-12(2)20(25(40)41)30-18(35)10-28-24(39)14-6-4-8-16(33)22(14)37/h3-8,11-12,19-20,31-33,36-37H,9-10H2,1-2H3,(H,27,38)(H,28,39)(H,29,34)(H,30,35)(H,40,41)/t11-,12-,19+,20+/m1/s1 |
| InChI Key | PBBQVMAFTMEVMY-ZDEMKHDWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H30N4O13 |
| Molecular Weight | 606.50 g/mol |
| Exact Mass | 606.18093702 g/mol |
| Topological Polar Surface Area (TPSA) | 281.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | -1.96 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7286 | 72.86% |
| Caco-2 | - | 0.8874 | 88.74% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6151 | 61.51% |
| OATP2B1 inhibitior | + | 0.7140 | 71.40% |
| OATP1B1 inhibitior | + | 0.8795 | 87.95% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6661 | 66.61% |
| P-glycoprotein inhibitior | + | 0.6535 | 65.35% |
| P-glycoprotein substrate | + | 0.5551 | 55.51% |
| CYP3A4 substrate | + | 0.5385 | 53.85% |
| CYP2C9 substrate | - | 0.6131 | 61.31% |
| CYP2D6 substrate | - | 0.8711 | 87.11% |
| CYP3A4 inhibition | - | 0.9116 | 91.16% |
| CYP2C9 inhibition | - | 0.8259 | 82.59% |
| CYP2C19 inhibition | - | 0.7887 | 78.87% |
| CYP2D6 inhibition | - | 0.9375 | 93.75% |
| CYP1A2 inhibition | - | 0.7008 | 70.08% |
| CYP2C8 inhibition | - | 0.8000 | 80.00% |
| CYP inhibitory promiscuity | - | 0.8412 | 84.12% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7611 | 76.11% |
| Carcinogenicity (trinary) | Non-required | 0.7262 | 72.62% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9260 | 92.60% |
| Skin irritation | - | 0.8307 | 83.07% |
| Skin corrosion | - | 0.9577 | 95.77% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7069 | 70.69% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5602 | 56.02% |
| skin sensitisation | - | 0.9082 | 90.82% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7191 | 71.91% |
| Acute Oral Toxicity (c) | III | 0.7832 | 78.32% |
| Estrogen receptor binding | + | 0.6726 | 67.26% |
| Androgen receptor binding | + | 0.6478 | 64.78% |
| Thyroid receptor binding | + | 0.5288 | 52.88% |
| Glucocorticoid receptor binding | + | 0.5387 | 53.87% |
| Aromatase binding | + | 0.5831 | 58.31% |
| PPAR gamma | + | 0.6748 | 67.48% |
| Honey bee toxicity | - | 0.9230 | 92.30% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7750 | 77.50% |
| Fish aquatic toxicity | - | 0.3633 | 36.33% |
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 | 99.32% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.76% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.05% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.08% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.43% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.93% | 94.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.33% | 90.20% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.21% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.36% | 100.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 86.71% | 89.33% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 86.57% | 96.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.48% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.20% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.84% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.18% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.04% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.74% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.54% | 99.17% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 81.52% | 95.71% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.00% | 81.11% |
| CHEMBL3308 | P55212 | Caspase-6 | 80.55% | 97.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139590561 |
| LOTUS | LTS0197486 |
| wikiData | Q105205036 |