2,3-dihydroxy-N-[(2S)-1-hydroxy-6-[(2-hydroxy-3-methoxybenzoyl)amino]hexan-2-yl]benzamide
| Internal ID | bc0f4386-6092-41db-b251-651e8bea8f81 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Salicylamides |
| IUPAC Name | 2,3-dihydroxy-N-[(2S)-1-hydroxy-6-[(2-hydroxy-3-methoxybenzoyl)amino]hexan-2-yl]benzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H26N2O7/c1-30-17-10-5-8-15(19(17)27)20(28)22-11-3-2-6-13(12-24)23-21(29)14-7-4-9-16(25)18(14)26/h4-5,7-10,13,24-27H,2-3,6,11-12H2,1H3,(H,22,28)(H,23,29)/t13-/m0/s1 |
| InChI Key | OWDSZEMEKNNHAH-ZDUSSCGKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H26N2O7 |
| Molecular Weight | 418.40 g/mol |
| Exact Mass | 418.17400117 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.50 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 2,3-dihydroxy-N-[(2S)-1-hydroxy-6-[(2-hydroxy-3-methoxybenzoyl)amino]hexan-2-yl]benzamide](https://plantaedb.com/storage/docs/compounds/2023/11/23-dihydroxy-n-2s-1-hydroxy-6-2-hydroxy-3-methoxybenzoylaminohexan-2-ylbenzamide.jpg "2D Structure of 2,3-dihydroxy-N-[(2S)-1-hydroxy-6-[(2-hydroxy-3-methoxybenzoyl)amino]hexan-2-yl]benzamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6862 | 68.62% |
| Caco-2 | - | 0.8804 | 88.04% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8081 | 80.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9374 | 93.74% |
| OATP1B3 inhibitior | + | 0.9436 | 94.36% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8017 | 80.17% |
| P-glycoprotein inhibitior | - | 0.5570 | 55.70% |
| P-glycoprotein substrate | + | 0.8935 | 89.35% |
| CYP3A4 substrate | + | 0.6118 | 61.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8270 | 82.70% |
| CYP3A4 inhibition | - | 0.5374 | 53.74% |
| CYP2C9 inhibition | - | 0.8714 | 87.14% |
| CYP2C19 inhibition | - | 0.6895 | 68.95% |
| CYP2D6 inhibition | - | 0.6153 | 61.53% |
| CYP1A2 inhibition | - | 0.7647 | 76.47% |
| CYP2C8 inhibition | - | 0.7962 | 79.62% |
| CYP inhibitory promiscuity | - | 0.8850 | 88.50% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.7601 | 76.01% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9649 | 96.49% |
| Skin irritation | - | 0.7839 | 78.39% |
| Skin corrosion | - | 0.9471 | 94.71% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6874 | 68.74% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6571 | 65.71% |
| skin sensitisation | - | 0.9098 | 90.98% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6456 | 64.56% |
| Acute Oral Toxicity (c) | III | 0.7953 | 79.53% |
| Estrogen receptor binding | + | 0.8069 | 80.69% |
| Androgen receptor binding | + | 0.5503 | 55.03% |
| Thyroid receptor binding | + | 0.6452 | 64.52% |
| Glucocorticoid receptor binding | + | 0.6169 | 61.69% |
| Aromatase binding | - | 0.5101 | 51.01% |
| PPAR gamma | + | 0.6477 | 64.77% |
| Honey bee toxicity | - | 0.9344 | 93.44% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.6859 | 68.59% |
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 | 98.26% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.04% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.24% | 90.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.54% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.26% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.90% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.70% | 95.50% |
| CHEMBL2321614 | Q9NPC2 | Potassium channel subfamily K member 9 | 90.08% | 80.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.71% | 99.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.38% | 91.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.65% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.15% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.65% | 94.45% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.52% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.22% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.37% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.60% | 94.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.53% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.28% | 92.88% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.50% | 89.62% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.45% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584659 |
| LOTUS | LTS0112573 |
| wikiData | Q77373403 |