(2Z,4S,5R)-N-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-2-(5-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)-5-methyl-1,3-oxazolidine-4-carboxamide
| Internal ID | 26aea177-0e67-443f-9981-edd1a35665a6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Salicylamides |
| IUPAC Name | (2Z,4S,5R)-N-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-2-(5-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)-5-methyl-1,3-oxazolidine-4-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H36N4O10/c1-18-25(35-31(46-18)21-10-6-13-24(39)28(21)42)32(45)36(17-7-15-34-30(44)20-9-5-12-23(38)27(20)41)16-3-2-14-33-29(43)19-8-4-11-22(37)26(19)40/h4-6,8-13,18,25,35,37-41H,2-3,7,14-17H2,1H3,(H,33,43)(H,34,44)/b31-21-/t18-,25+/m1/s1 |
| InChI Key | YRBKXELXUWRRIQ-WMFIGQAUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H36N4O10 |
| Molecular Weight | 636.60 g/mol |
| Exact Mass | 636.24314336 g/mol |
| Topological Polar Surface Area (TPSA) | 218.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 1.84 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of (2Z,4S,5R)-N-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-2-(5-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)-5-methyl-1,3-oxazolidine-4-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/56cb4c90-8759-11ee-a864-e57cdcdb1882.jpg "2D Structure of (2Z,4S,5R)-N-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-2-(5-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)-5-methyl-1,3-oxazolidine-4-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8289 | 82.89% |
| Caco-2 | - | 0.8830 | 88.30% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8255 | 82.55% |
| OATP2B1 inhibitior | + | 0.5721 | 57.21% |
| OATP1B1 inhibitior | + | 0.8483 | 84.83% |
| OATP1B3 inhibitior | + | 0.9287 | 92.87% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8067 | 80.67% |
| BSEP inhibitior | - | 0.4840 | 48.40% |
| P-glycoprotein inhibitior | + | 0.7729 | 77.29% |
| P-glycoprotein substrate | + | 0.8779 | 87.79% |
| CYP3A4 substrate | + | 0.6679 | 66.79% |
| CYP2C9 substrate | - | 0.7986 | 79.86% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.7828 | 78.28% |
| CYP2C9 inhibition | - | 0.7383 | 73.83% |
| CYP2C19 inhibition | - | 0.8196 | 81.96% |
| CYP2D6 inhibition | - | 0.8755 | 87.55% |
| CYP1A2 inhibition | - | 0.8809 | 88.09% |
| CYP2C8 inhibition | - | 0.6353 | 63.53% |
| CYP inhibitory promiscuity | - | 0.8670 | 86.70% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5969 | 59.69% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9320 | 93.20% |
| Skin irritation | - | 0.7553 | 75.53% |
| Skin corrosion | - | 0.9252 | 92.52% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4203 | 42.03% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8528 | 85.28% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8740 | 87.40% |
| Acute Oral Toxicity (c) | III | 0.6183 | 61.83% |
| Estrogen receptor binding | + | 0.7294 | 72.94% |
| Androgen receptor binding | + | 0.6788 | 67.88% |
| Thyroid receptor binding | + | 0.5260 | 52.60% |
| Glucocorticoid receptor binding | + | 0.6164 | 61.64% |
| Aromatase binding | + | 0.5706 | 57.06% |
| PPAR gamma | + | 0.6860 | 68.60% |
| Honey bee toxicity | - | 0.8574 | 85.74% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9116 | 91.16% |
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 | 98.16% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.75% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.44% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.69% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.46% | 99.23% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.26% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.92% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.26% | 92.88% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.52% | 81.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.47% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.22% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.39% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5490532 |
| LOTUS | LTS0250584 |
| wikiData | Q105352711 |