3-[[4-[[4-[[(2S,3R)-4-azaniumylidene-4-hydroxy-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-6-carboxy-2-propan-2-yloxyphenolate
| Internal ID | 3667b0d7-0c5b-47c8-a829-16fd7e249b2f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Anilides > Aromatic anilides > Benzanilides |
| IUPAC Name | 3-[[4-[[4-[[(2S,3R)-4-azaniumylidene-4-hydroxy-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-6-carboxy-2-propan-2-yloxyphenolate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H45N7O15/c1-22(2)67-37-32(20-18-30(35(37)54)44(60)51-33-21-19-31(46(62)63)36(55)38(33)68-23(3)4)50-42(58)24-6-14-28(15-7-24)49-45(61)34(39(66-5)40(47)56)52-43(59)25-8-12-27(13-9-25)48-41(57)26-10-16-29(17-11-26)53(64)65/h6-23,34,39,54-55H,1-5H3,(H2,47,56)(H,48,57)(H,49,61)(H,50,58)(H,51,60)(H,52,59)(H,62,63)/t34-,39+/m0/s1 |
| InChI Key | QUGQHCSHBGAXCK-AWLITPKASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H45N7O15 |
| Molecular Weight | 935.90 g/mol |
| Exact Mass | 935.29736375 g/mol |
| Topological Polar Surface Area (TPSA) | 345.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 3.87 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of 3-[[4-[[4-[[(2S,3R)-4-azaniumylidene-4-hydroxy-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-6-carboxy-2-propan-2-yloxyphenolate](https://plantaedb.com/storage/docs/compounds/2023/11/7a857e60-8627-11ee-bff1-63cdfa4d86b0.jpg "2D Structure of 3-[[4-[[4-[[(2S,3R)-4-azaniumylidene-4-hydroxy-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-6-carboxy-2-propan-2-yloxyphenolate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4825 | 48.25% |
| Caco-2 | - | 0.8586 | 85.86% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6917 | 69.17% |
| OATP2B1 inhibitior | + | 0.5685 | 56.85% |
| OATP1B1 inhibitior | + | 0.7971 | 79.71% |
| OATP1B3 inhibitior | + | 0.9328 | 93.28% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8815 | 88.15% |
| P-glycoprotein inhibitior | + | 0.7461 | 74.61% |
| P-glycoprotein substrate | + | 0.7150 | 71.50% |
| CYP3A4 substrate | + | 0.6728 | 67.28% |
| CYP2C9 substrate | - | 0.8094 | 80.94% |
| CYP2D6 substrate | - | 0.8755 | 87.55% |
| CYP3A4 inhibition | - | 0.6278 | 62.78% |
| CYP2C9 inhibition | + | 0.5577 | 55.77% |
| CYP2C19 inhibition | - | 0.6492 | 64.92% |
| CYP2D6 inhibition | - | 0.9062 | 90.62% |
| CYP1A2 inhibition | - | 0.7401 | 74.01% |
| CYP2C8 inhibition | + | 0.7441 | 74.41% |
| CYP inhibitory promiscuity | - | 0.7633 | 76.33% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.5611 | 56.11% |
| Carcinogenicity (trinary) | Non-required | 0.6372 | 63.72% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | - | 0.8996 | 89.96% |
| Skin irritation | - | 0.8388 | 83.88% |
| Skin corrosion | - | 0.9437 | 94.37% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6611 | 66.11% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5306 | 53.06% |
| skin sensitisation | - | 0.8763 | 87.63% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6174 | 61.74% |
| Nephrotoxicity | + | 0.7490 | 74.90% |
| Acute Oral Toxicity (c) | III | 0.6515 | 65.15% |
| Estrogen receptor binding | + | 0.7815 | 78.15% |
| Androgen receptor binding | + | 0.8090 | 80.90% |
| Thyroid receptor binding | + | 0.6197 | 61.97% |
| Glucocorticoid receptor binding | + | 0.6397 | 63.97% |
| Aromatase binding | + | 0.6541 | 65.41% |
| PPAR gamma | + | 0.7273 | 72.73% |
| Honey bee toxicity | - | 0.8447 | 84.47% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9793 | 97.93% |
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 |
|---|---|---|---|---|
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.71% | 90.20% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.42% | 89.34% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 97.23% | 81.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 96.95% | 87.67% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.52% | 96.38% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 96.21% | 95.42% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 94.61% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.09% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 90.55% | 94.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.31% | 96.90% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.63% | 97.36% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.57% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.32% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.22% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.21% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.01% | 95.71% |
| CHEMBL3308 | P55212 | Caspase-6 | 87.83% | 97.56% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.20% | 94.42% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.08% | 97.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.04% | 98.75% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.60% | 92.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.31% | 93.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.21% | 92.88% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.20% | 95.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 85.17% | 94.97% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.37% | 98.95% |
| CHEMBL3085 | P43003 | Excitatory amino acid transporter 1 | 82.86% | 94.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.28% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.91% | 97.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.79% | 96.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.78% | 91.24% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.60% | 80.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.65% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.60% | 94.73% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 80.28% | 95.39% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 132524501 |
| LOTUS | LTS0025236 |
| wikiData | Q105228161 |