Serratiochelin B
| Internal ID | 2bddb8f8-6cd9-4970-a985-c3d5a4cb3911 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | N-[3-[[(2S,3S)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]amino]propyl]-2,3-dihydroxybenzamide |
| SMILES (Canonical) | CC(C(C(=O)NCCCNC(=O)C1=C(C(=CC=C1)O)O)NC(=O)C2=C(C(=CC=C2)O)O)O |
| SMILES (Isomeric) | C[C@@H]([C@@H](C(=O)NCCCNC(=O)C1=C(C(=CC=C1)O)O)NC(=O)C2=C(C(=CC=C2)O)O)O |
| InChI | InChI=1S/C21H25N3O8/c1-11(25)16(24-20(31)13-6-3-8-15(27)18(13)29)21(32)23-10-4-9-22-19(30)12-5-2-7-14(26)17(12)28/h2-3,5-8,11,16,25-29H,4,9-10H2,1H3,(H,22,30)(H,23,32)(H,24,31)/t11-,16-/m0/s1 |
| InChI Key | QMKONGLSNOCOEE-ZBEGNZNMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H25N3O8 |
| Molecular Weight | 447.40 g/mol |
| Exact Mass | 447.16416476 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | -0.08 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6495 | 64.95% |
| Caco-2 | - | 0.8966 | 89.66% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5416 | 54.16% |
| OATP2B1 inhibitior | - | 0.7178 | 71.78% |
| OATP1B1 inhibitior | + | 0.9168 | 91.68% |
| OATP1B3 inhibitior | + | 0.9460 | 94.60% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7174 | 71.74% |
| P-glycoprotein inhibitior | - | 0.5963 | 59.63% |
| P-glycoprotein substrate | + | 0.8795 | 87.95% |
| CYP3A4 substrate | - | 0.5222 | 52.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8360 | 83.60% |
| CYP3A4 inhibition | - | 0.6011 | 60.11% |
| CYP2C9 inhibition | - | 0.8842 | 88.42% |
| CYP2C19 inhibition | - | 0.8452 | 84.52% |
| CYP2D6 inhibition | - | 0.9242 | 92.42% |
| CYP1A2 inhibition | - | 0.9188 | 91.88% |
| CYP2C8 inhibition | - | 0.9055 | 90.55% |
| CYP inhibitory promiscuity | - | 0.8310 | 83.10% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8011 | 80.11% |
| Carcinogenicity (trinary) | Non-required | 0.7626 | 76.26% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9762 | 97.62% |
| Skin irritation | - | 0.7816 | 78.16% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6332 | 63.32% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8919 | 89.19% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6500 | 65.00% |
| Acute Oral Toxicity (c) | III | 0.7731 | 77.31% |
| Estrogen receptor binding | + | 0.6472 | 64.72% |
| Androgen receptor binding | + | 0.5318 | 53.18% |
| Thyroid receptor binding | - | 0.5188 | 51.88% |
| Glucocorticoid receptor binding | - | 0.5066 | 50.66% |
| Aromatase binding | - | 0.5972 | 59.72% |
| PPAR gamma | + | 0.6243 | 62.43% |
| Honey bee toxicity | - | 0.9687 | 96.87% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.4589 | 45.89% |
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 | 99.52% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.18% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.04% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.56% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.56% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.77% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.95% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.43% | 95.56% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 87.34% | 89.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.96% | 90.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.19% | 91.24% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 85.76% | 96.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.47% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.77% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.19% | 90.71% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.13% | 90.20% |
| CHEMBL3308 | P55212 | Caspase-6 | 81.48% | 97.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.47% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.94% | 95.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.45% | 92.88% |
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 | 139587640 |
| LOTUS | LTS0018934 |
| wikiData | Q77571000 |