Carpatamide C
| Internal ID | 6f5b956b-b6d8-4afb-a121-513170e7b0ec |
| Taxonomy | Phenylpropanoids and polyketides > Phenylpropanoic acids |
| IUPAC Name | 3-[4-hydroxy-3-[[(2E,4E)-7-methylocta-2,4-dienoyl]amino]phenyl]propanoic acid |
| SMILES (Canonical) | CC(C)CC=CC=CC(=O)NC1=C(C=CC(=C1)CCC(=O)O)O |
| SMILES (Isomeric) | CC(C)C/C=C/C=C/C(=O)NC1=C(C=CC(=C1)CCC(=O)O)O |
| InChI | InChI=1S/C18H23NO4/c1-13(2)6-4-3-5-7-17(21)19-15-12-14(8-10-16(15)20)9-11-18(22)23/h3-5,7-8,10,12-13,20H,6,9,11H2,1-2H3,(H,19,21)(H,22,23)/b4-3+,7-5+ |
| InChI Key | HSOHFIDBYOOETD-BDWKERMESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H23NO4 |
| Molecular Weight | 317.40 g/mol |
| Exact Mass | 317.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.51 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8239 | 82.39% |
| Caco-2 | - | 0.7083 | 70.83% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8052 | 80.52% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8907 | 89.07% |
| OATP1B3 inhibitior | + | 0.9405 | 94.05% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9822 | 98.22% |
| BSEP inhibitior | + | 0.6955 | 69.55% |
| P-glycoprotein inhibitior | - | 0.8660 | 86.60% |
| P-glycoprotein substrate | - | 0.6888 | 68.88% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5725 | 57.25% |
| CYP2D6 substrate | - | 0.8860 | 88.60% |
| CYP3A4 inhibition | - | 0.8609 | 86.09% |
| CYP2C9 inhibition | - | 0.7979 | 79.79% |
| CYP2C19 inhibition | - | 0.6895 | 68.95% |
| CYP2D6 inhibition | - | 0.9285 | 92.85% |
| CYP1A2 inhibition | - | 0.8789 | 87.89% |
| CYP2C8 inhibition | + | 0.4730 | 47.30% |
| CYP inhibitory promiscuity | - | 0.9111 | 91.11% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7911 | 79.11% |
| Carcinogenicity (trinary) | Non-required | 0.7216 | 72.16% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.8284 | 82.84% |
| Skin irritation | - | 0.8302 | 83.02% |
| Skin corrosion | - | 0.9433 | 94.33% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4000 | 40.00% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8629 | 86.29% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8441 | 84.41% |
| Acute Oral Toxicity (c) | III | 0.7304 | 73.04% |
| Estrogen receptor binding | + | 0.6863 | 68.63% |
| Androgen receptor binding | + | 0.8461 | 84.61% |
| Thyroid receptor binding | + | 0.5870 | 58.70% |
| Glucocorticoid receptor binding | + | 0.6436 | 64.36% |
| Aromatase binding | + | 0.5887 | 58.87% |
| PPAR gamma | + | 0.8055 | 80.55% |
| Honey bee toxicity | - | 0.9394 | 93.94% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9734 | 97.34% |
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 | 98.07% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.38% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.14% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.42% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.47% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.80% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.82% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.73% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.74% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.19% | 89.34% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.43% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.75% | 90.20% |
| CHEMBL2216739 | Q92523 | Carnitine O-palmitoyltransferase 1, muscle isoform | 83.69% | 88.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.37% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.60% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.42% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.29% | 96.00% |
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 | 139585872 |
| LOTUS | LTS0008085 |
| wikiData | Q77493730 |