Inducamide A
| Internal ID | d322f1c2-aa1e-4a13-9902-9cdeac0f2915 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides > Hippuric acids and derivatives > Hippuric acids |
| IUPAC Name | (2S)-2-[(3-chloro-6-hydroxy-2-methylbenzoyl)amino]-3-(6-chloro-1H-indol-3-yl)propanoic acid |
| SMILES (Canonical) | CC1=C(C=CC(=C1C(=O)NC(CC2=CNC3=C2C=CC(=C3)Cl)C(=O)O)O)Cl |
| SMILES (Isomeric) | CC1=C(C=CC(=C1C(=O)N[C@@H](CC2=CNC3=C2C=CC(=C3)Cl)C(=O)O)O)Cl |
| InChI | InChI=1S/C19H16Cl2N2O4/c1-9-13(21)4-5-16(24)17(9)18(25)23-15(19(26)27)6-10-8-22-14-7-11(20)2-3-12(10)14/h2-5,7-8,15,22,24H,6H2,1H3,(H,23,25)(H,26,27)/t15-/m0/s1 |
| InChI Key | BKHFTNHFLNCCGT-HNNXBMFYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H16Cl2N2O4 |
| Molecular Weight | 407.20 g/mol |
| Exact Mass | 406.0487124 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.91 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9391 | 93.91% |
| Caco-2 | - | 0.7876 | 78.76% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6492 | 64.92% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8755 | 87.55% |
| OATP1B3 inhibitior | + | 0.9365 | 93.65% |
| MATE1 inhibitior | - | 0.9209 | 92.09% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7988 | 79.88% |
| P-glycoprotein inhibitior | - | 0.8988 | 89.88% |
| P-glycoprotein substrate | - | 0.6464 | 64.64% |
| CYP3A4 substrate | + | 0.6360 | 63.60% |
| CYP2C9 substrate | - | 0.7993 | 79.93% |
| CYP2D6 substrate | - | 0.8837 | 88.37% |
| CYP3A4 inhibition | - | 0.8039 | 80.39% |
| CYP2C9 inhibition | - | 0.7644 | 76.44% |
| CYP2C19 inhibition | - | 0.8024 | 80.24% |
| CYP2D6 inhibition | - | 0.7294 | 72.94% |
| CYP1A2 inhibition | - | 0.7626 | 76.26% |
| CYP2C8 inhibition | - | 0.5621 | 56.21% |
| CYP inhibitory promiscuity | + | 0.5931 | 59.31% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7610 | 76.10% |
| Carcinogenicity (trinary) | Danger | 0.4983 | 49.83% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9930 | 99.30% |
| Skin irritation | - | 0.8357 | 83.57% |
| Skin corrosion | - | 0.9517 | 95.17% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4625 | 46.25% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5714 | 57.14% |
| skin sensitisation | - | 0.8883 | 88.83% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6606 | 66.06% |
| Acute Oral Toxicity (c) | III | 0.5273 | 52.73% |
| Estrogen receptor binding | + | 0.6647 | 66.47% |
| Androgen receptor binding | - | 0.5247 | 52.47% |
| Thyroid receptor binding | + | 0.5194 | 51.94% |
| Glucocorticoid receptor binding | + | 0.7091 | 70.91% |
| Aromatase binding | - | 0.5421 | 54.21% |
| PPAR gamma | + | 0.8175 | 81.75% |
| Honey bee toxicity | - | 0.9028 | 90.28% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6004 | 60.04% |
| Fish aquatic toxicity | + | 0.9063 | 90.63% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.58% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 97.48% | 89.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.01% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.36% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.95% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.75% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.58% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.24% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.88% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.70% | 90.00% |
| CHEMBL2104 | Q99571 | P2X purinoceptor 4 | 88.69% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.22% | 94.73% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 87.60% | 95.48% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.03% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.01% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.83% | 96.90% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.48% | 92.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.24% | 91.19% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.05% | 100.00% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 81.01% | 87.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.67% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.21% | 93.56% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.16% | 90.71% |
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 | 101880325 |
| LOTUS | LTS0254392 |
| wikiData | Q104937576 |