Coralmycin H
| Internal ID | 97786211-e047-4683-9647-c4b02330ff91 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Anilides > Aromatic anilides > Benzanilides |
| IUPAC Name | 4-[[4-[(4-aminobenzoyl)amino]-3-ethoxy-2-hydroxybenzoyl]amino]-3-propan-2-yloxybenzoic acid |
| SMILES (Canonical) | CCOC1=C(C=CC(=C1O)C(=O)NC2=C(C=C(C=C2)C(=O)O)OC(C)C)NC(=O)C3=CC=C(C=C3)N |
| SMILES (Isomeric) | CCOC1=C(C=CC(=C1O)C(=O)NC2=C(C=C(C=C2)C(=O)O)OC(C)C)NC(=O)C3=CC=C(C=C3)N |
| InChI | InChI=1S/C26H27N3O7/c1-4-35-23-20(29-24(31)15-5-8-17(27)9-6-15)12-10-18(22(23)30)25(32)28-19-11-7-16(26(33)34)13-21(19)36-14(2)3/h5-14,30H,4,27H2,1-3H3,(H,28,32)(H,29,31)(H,33,34) |
| InChI Key | UYJTYARVUSSZHW-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H27N3O7 |
| Molecular Weight | 493.50 g/mol |
| Exact Mass | 493.18490021 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.36 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6226 | 62.26% |
| Caco-2 | - | 0.8144 | 81.44% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8171 | 81.71% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.9133 | 91.33% |
| OATP1B3 inhibitior | + | 0.9175 | 91.75% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7731 | 77.31% |
| P-glycoprotein inhibitior | + | 0.7701 | 77.01% |
| P-glycoprotein substrate | + | 0.5786 | 57.86% |
| CYP3A4 substrate | + | 0.5176 | 51.76% |
| CYP2C9 substrate | - | 0.6233 | 62.33% |
| CYP2D6 substrate | - | 0.8243 | 82.43% |
| CYP3A4 inhibition | - | 0.6053 | 60.53% |
| CYP2C9 inhibition | - | 0.6136 | 61.36% |
| CYP2C19 inhibition | + | 0.5566 | 55.66% |
| CYP2D6 inhibition | - | 0.9002 | 90.02% |
| CYP1A2 inhibition | - | 0.6809 | 68.09% |
| CYP2C8 inhibition | + | 0.7236 | 72.36% |
| CYP inhibitory promiscuity | - | 0.5976 | 59.76% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7466 | 74.66% |
| Carcinogenicity (trinary) | Non-required | 0.6896 | 68.96% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9313 | 93.13% |
| Skin irritation | - | 0.8797 | 87.97% |
| Skin corrosion | - | 0.9587 | 95.87% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3906 | 39.06% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6056 | 60.56% |
| skin sensitisation | - | 0.9237 | 92.37% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5702 | 57.02% |
| Acute Oral Toxicity (c) | III | 0.7605 | 76.05% |
| Estrogen receptor binding | + | 0.7230 | 72.30% |
| Androgen receptor binding | + | 0.8859 | 88.59% |
| Thyroid receptor binding | + | 0.5457 | 54.57% |
| Glucocorticoid receptor binding | + | 0.7843 | 78.43% |
| Aromatase binding | + | 0.5786 | 57.86% |
| PPAR gamma | + | 0.6958 | 69.58% |
| Honey bee toxicity | - | 0.9209 | 92.09% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9758 | 97.58% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 99.68% | 89.34% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 97.33% | 81.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 97.01% | 87.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.95% | 99.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 94.11% | 94.42% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.22% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.12% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.62% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.50% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.53% | 97.21% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 89.20% | 95.48% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.33% | 86.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.26% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.17% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.13% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.03% | 95.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 87.72% | 95.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.40% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.85% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.36% | 90.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.59% | 96.47% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.45% | 97.36% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.06% | 96.90% |
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.
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| There are no matching plants. |
| PubChem | 146682696 |
| LOTUS | LTS0254595 |
| wikiData | Q105281548 |