Myxochelin B
| Internal ID | 14cb871e-f828-48e5-978a-bb9723c8face |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Salicylamides |
| IUPAC Name | N-[(5S)-6-amino-5-[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H25N3O6/c21-11-12(23-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-22-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,24-27H,1-2,5,10-11,21H2,(H,22,28)(H,23,29)/t12-/m0/s1 |
| InChI Key | QTARRKFUMCSVOF-LBPRGKRZSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C20H25N3O6 |
| Molecular Weight | 403.40 g/mol |
| Exact Mass | 403.17433553 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.17 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 9 |
| CHEBI:7061 |
| CHEMBL522025 |
| C12221 |
| SureCN8364537 |
| SCHEMBL8364537 |
| BDBM50530492 |
| Q27089364 |
| N-[(5S)-6-amino-5-[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxy-benzamide |
| N-[(5S)-6-amino-5-[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide |
| N-{(2S)-1-amino-6-[(2,3-dihydroxybenzoyl)amino]hexan-2-yl}-2,3-dihydroxybenzamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7752 | 77.52% |
| Caco-2 | - | 0.8667 | 86.67% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Nucleus | 0.5418 | 54.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9541 | 95.41% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6993 | 69.93% |
| P-glycoprotein inhibitior | - | 0.5209 | 52.09% |
| P-glycoprotein substrate | + | 0.8875 | 88.75% |
| CYP3A4 substrate | - | 0.5130 | 51.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7853 | 78.53% |
| CYP3A4 inhibition | - | 0.7654 | 76.54% |
| CYP2C9 inhibition | - | 0.9203 | 92.03% |
| CYP2C19 inhibition | - | 0.8443 | 84.43% |
| CYP2D6 inhibition | - | 0.8294 | 82.94% |
| CYP1A2 inhibition | - | 0.8175 | 81.75% |
| CYP2C8 inhibition | - | 0.9232 | 92.32% |
| CYP inhibitory promiscuity | - | 0.9600 | 96.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7131 | 71.31% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9704 | 97.04% |
| Skin irritation | - | 0.7493 | 74.93% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5334 | 53.34% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8817 | 88.17% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8151 | 81.51% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8539 | 85.39% |
| Acute Oral Toxicity (c) | III | 0.7723 | 77.23% |
| Estrogen receptor binding | + | 0.8533 | 85.33% |
| Androgen receptor binding | + | 0.5642 | 56.42% |
| Thyroid receptor binding | + | 0.6628 | 66.28% |
| Glucocorticoid receptor binding | + | 0.6370 | 63.70% |
| Aromatase binding | + | 0.5780 | 57.80% |
| PPAR gamma | + | 0.7403 | 74.03% |
| Honey bee toxicity | - | 0.9527 | 95.27% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.7616 | 76.16% |
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 | 97.23% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.88% | 96.09% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 92.16% | 82.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.65% | 93.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 90.16% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.58% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.96% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.05% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.85% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.60% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.14% | 100.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.39% | 93.04% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.30% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.11% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.61% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.50% | 95.50% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 82.29% | 95.52% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.98% | 91.24% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.74% | 93.81% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 80.59% | 89.33% |
| CHEMBL2321614 | Q9NPC2 | Potassium channel subfamily K member 9 | 80.58% | 80.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 80.48% | 96.67% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.37% | 97.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10873133 |
| LOTUS | LTS0013742 |
| wikiData | Q27089364 |