Carpatamide D
| Internal ID | b547c5b7-f845-4eb0-aeb2-b6d4b6d6ee2a |
| Taxonomy | Phenylpropanoids and polyketides > Phenylpropanoic acids |
| IUPAC Name | 3-[2,4-dihydroxy-5-[2-hydroxyethyl-[(2E,4E)-7-methylocta-2,4-dienoyl]amino]phenyl]propanoic acid |
| SMILES (Canonical) | CC(C)CC=CC=CC(=O)N(CCO)C1=C(C=C(C(=C1)CCC(=O)O)O)O |
| SMILES (Isomeric) | CC(C)C/C=C/C=C/C(=O)N(CCO)C1=C(C=C(C(=C1)CCC(=O)O)O)O |
| InChI | InChI=1S/C20H27NO6/c1-14(2)6-4-3-5-7-19(25)21(10-11-22)16-12-15(8-9-20(26)27)17(23)13-18(16)24/h3-5,7,12-14,22-24H,6,8-11H2,1-2H3,(H,26,27)/b4-3+,7-5+ |
| InChI Key | YZXFOWJHEPOBBN-BDWKERMESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H27NO6 |
| Molecular Weight | 377.40 g/mol |
| Exact Mass | 377.18383758 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.60 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| CHEMBL4211192 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7152 | 71.52% |
| Caco-2 | - | 0.6896 | 68.96% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6396 | 63.96% |
| OATP2B1 inhibitior | - | 0.5746 | 57.46% |
| OATP1B1 inhibitior | + | 0.8178 | 81.78% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8838 | 88.38% |
| BSEP inhibitior | + | 0.7711 | 77.11% |
| P-glycoprotein inhibitior | - | 0.7255 | 72.55% |
| P-glycoprotein substrate | - | 0.6584 | 65.84% |
| CYP3A4 substrate | + | 0.5581 | 55.81% |
| CYP2C9 substrate | + | 0.6069 | 60.69% |
| CYP2D6 substrate | - | 0.8859 | 88.59% |
| CYP3A4 inhibition | - | 0.9369 | 93.69% |
| CYP2C9 inhibition | - | 0.8667 | 86.67% |
| CYP2C19 inhibition | - | 0.7782 | 77.82% |
| CYP2D6 inhibition | - | 0.8783 | 87.83% |
| CYP1A2 inhibition | - | 0.8285 | 82.85% |
| CYP2C8 inhibition | - | 0.7949 | 79.49% |
| CYP inhibitory promiscuity | - | 0.8396 | 83.96% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8228 | 82.28% |
| Carcinogenicity (trinary) | Non-required | 0.6889 | 68.89% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.8601 | 86.01% |
| Skin irritation | - | 0.7918 | 79.18% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | - | 0.5644 | 56.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4392 | 43.92% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5092 | 50.92% |
| skin sensitisation | - | 0.8622 | 86.22% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.9012 | 90.12% |
| Acute Oral Toxicity (c) | III | 0.7169 | 71.69% |
| Estrogen receptor binding | + | 0.6824 | 68.24% |
| Androgen receptor binding | + | 0.5540 | 55.40% |
| Thyroid receptor binding | + | 0.5876 | 58.76% |
| Glucocorticoid receptor binding | + | 0.7073 | 70.73% |
| Aromatase binding | + | 0.5784 | 57.84% |
| PPAR gamma | + | 0.7686 | 76.86% |
| Honey bee toxicity | - | 0.9341 | 93.41% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.8673 | 86.73% |
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 | 98.43% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.64% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.36% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.64% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.17% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.90% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.63% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.48% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.91% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.74% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.66% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.64% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.34% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.61% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.01% | 90.20% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589681 |
| LOTUS | LTS0031784 |
| wikiData | Q105369586 |