Carpatamide B
| Internal ID | 32c0c228-5bbb-4318-9b05-86ad34a1f965 |
| Taxonomy | Phenylpropanoids and polyketides > Phenylpropanoic acids |
| IUPAC Name | 3-[2,4-dihydroxy-5-[[(2E,4E)-7-methylocta-2,4-dienoyl]amino]phenyl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H23NO5/c1-12(2)6-4-3-5-7-17(22)19-14-10-13(8-9-18(23)24)15(20)11-16(14)21/h3-5,7,10-12,20-21H,6,8-9H2,1-2H3,(H,19,22)(H,23,24)/b4-3+,7-5+ |
| InChI Key | PRIWSJNUTFFZAQ-BDWKERMESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H23NO5 |
| Molecular Weight | 333.40 g/mol |
| Exact Mass | 333.15762283 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.21 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| RefChem:918093 |
| CHEBI:208829 |
| 3-[2,4-dihydroxy-5-[[(2E,4E)-7-methylocta-2,4-dienoyl]amino]phenyl]propanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7033 | 70.33% |
| Caco-2 | - | 0.7038 | 70.38% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7045 | 70.45% |
| OATP2B1 inhibitior | - | 0.7186 | 71.86% |
| OATP1B1 inhibitior | + | 0.8514 | 85.14% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9660 | 96.60% |
| BSEP inhibitior | - | 0.6177 | 61.77% |
| P-glycoprotein inhibitior | - | 0.8991 | 89.91% |
| P-glycoprotein substrate | - | 0.7303 | 73.03% |
| CYP3A4 substrate | - | 0.5306 | 53.06% |
| CYP2C9 substrate | - | 0.5725 | 57.25% |
| CYP2D6 substrate | - | 0.8860 | 88.60% |
| CYP3A4 inhibition | - | 0.8176 | 81.76% |
| CYP2C9 inhibition | - | 0.8150 | 81.50% |
| CYP2C19 inhibition | - | 0.7504 | 75.04% |
| CYP2D6 inhibition | - | 0.9209 | 92.09% |
| CYP1A2 inhibition | - | 0.8689 | 86.89% |
| CYP2C8 inhibition | - | 0.7236 | 72.36% |
| CYP inhibitory promiscuity | - | 0.9025 | 90.25% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8511 | 85.11% |
| Carcinogenicity (trinary) | Non-required | 0.7372 | 73.72% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.7947 | 79.47% |
| Skin irritation | - | 0.8223 | 82.23% |
| Skin corrosion | - | 0.9418 | 94.18% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5312 | 53.12% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8583 | 85.83% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7589 | 75.89% |
| Acute Oral Toxicity (c) | III | 0.7406 | 74.06% |
| Estrogen receptor binding | + | 0.6577 | 65.77% |
| Androgen receptor binding | + | 0.5924 | 59.24% |
| Thyroid receptor binding | + | 0.6465 | 64.65% |
| Glucocorticoid receptor binding | + | 0.7433 | 74.33% |
| Aromatase binding | + | 0.6771 | 67.71% |
| PPAR gamma | + | 0.8223 | 82.23% |
| Honey bee toxicity | - | 0.9520 | 95.20% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9604 | 96.04% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.65% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.84% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.56% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.76% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.69% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.85% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.84% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.47% | 89.63% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.86% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.70% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.24% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.75% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.72% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.27% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.93% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585720 |
| LOTUS | LTS0201834 |
| wikiData | Q77490149 |