N,N'-Bis(2,3-dihydroxybenzoyl)lysinol
| Internal ID | d29be922-aab0-4ba1-9e67-a6c204305a87 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | N-[5-[(2,3-dihydroxybenzoyl)amino]-6-hydroxyhexyl]-2,3-dihydroxybenzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24N2O7/c23-11-12(22-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-21-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,23-27H,1-2,5,10-11H2,(H,21,28)(H,22,29) |
| InChI Key | WNBVGSNESTZACV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H24N2O7 |
| Molecular Weight | 404.40 g/mol |
| Exact Mass | 404.15835111 g/mol |
| Topological Polar Surface Area (TPSA) | 159.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.20 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 9 |
| SCHEMBL24871625 |
| CHEBI:31877 |
| DTXSID90923279 |
| N-[5-[(2,3-dihydroxybenzoyl)amino]-6-hydroxyhexyl]-2,3-dihydroxybenzamide |
| N,N'-bis-(2,3-dihydroxybenzoyl)lysinol |
| Q27114705 |
| Benzamide, N,N'-(1-(hydroxymethyl)-1,5-pentanediyl)bis(2,3-dihydroxy- |
| N,N'-(6-Hydroxyhexane-1,5-diyl)bis(2,3-dihydroxybenzene-1-carboximidic acid) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7012 | 70.12% |
| Caco-2 | - | 0.9019 | 90.19% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6424 | 64.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9390 | 93.90% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5806 | 58.06% |
| P-glycoprotein inhibitior | - | 0.5944 | 59.44% |
| P-glycoprotein substrate | + | 0.8187 | 81.87% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8438 | 84.38% |
| CYP3A4 inhibition | - | 0.6505 | 65.05% |
| CYP2C9 inhibition | - | 0.9217 | 92.17% |
| CYP2C19 inhibition | - | 0.8195 | 81.95% |
| CYP2D6 inhibition | - | 0.7696 | 76.96% |
| CYP1A2 inhibition | - | 0.7804 | 78.04% |
| CYP2C8 inhibition | - | 0.9381 | 93.81% |
| CYP inhibitory promiscuity | - | 0.9090 | 90.90% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7758 | 77.58% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9557 | 95.57% |
| Skin irritation | - | 0.7842 | 78.42% |
| Skin corrosion | - | 0.9535 | 95.35% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4753 | 47.53% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6696 | 66.96% |
| skin sensitisation | - | 0.8903 | 89.03% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7698 | 76.98% |
| Acute Oral Toxicity (c) | III | 0.7726 | 77.26% |
| Estrogen receptor binding | + | 0.8782 | 87.82% |
| Androgen receptor binding | + | 0.5342 | 53.42% |
| Thyroid receptor binding | + | 0.6151 | 61.51% |
| Glucocorticoid receptor binding | + | 0.5672 | 56.72% |
| Aromatase binding | + | 0.5244 | 52.44% |
| PPAR gamma | + | 0.6772 | 67.72% |
| Honey bee toxicity | - | 0.9599 | 95.99% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.7788 | 77.88% |
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 | 97.86% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.06% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.12% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.72% | 93.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.46% | 91.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.59% | 94.73% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 86.84% | 89.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.16% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.75% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.71% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.30% | 90.20% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.94% | 100.00% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 83.13% | 95.52% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.93% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.77% | 99.17% |
| CHEMBL2321614 | Q9NPC2 | Potassium channel subfamily K member 9 | 82.53% | 80.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.18% | 95.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.93% | 92.88% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 81.76% | 96.67% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.05% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 129086 |
| LOTUS | LTS0036430 |
| wikiData | Q27114705 |