N-[3-(3-amino-3-oxopropyl)-3-hydroxy-6-oxocyclohexa-1,4-dien-1-yl]-7-methylocta-2,4-dienamide
| Internal ID | faa9638a-747d-4412-a2cd-24ba7d383bbb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | N-[3-(3-amino-3-oxopropyl)-3-hydroxy-6-oxocyclohexa-1,4-dien-1-yl]-7-methylocta-2,4-dienamide |
| SMILES (Canonical) | CC(C)CC=CC=CC(=O)NC1=CC(C=CC1=O)(CCC(=O)N)O |
| SMILES (Isomeric) | CC(C)CC=CC=CC(=O)NC1=CC(C=CC1=O)(CCC(=O)N)O |
| InChI | InChI=1S/C18H24N2O4/c1-13(2)6-4-3-5-7-17(23)20-14-12-18(24,10-8-15(14)21)11-9-16(19)22/h3-5,7-8,10,12-13,24H,6,9,11H2,1-2H3,(H2,19,22)(H,20,23) |
| InChI Key | MEGDALVBZDBGAT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H24N2O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.17360725 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.28 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of N-[3-(3-amino-3-oxopropyl)-3-hydroxy-6-oxocyclohexa-1,4-dien-1-yl]-7-methylocta-2,4-dienamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-3-3-amino-3-oxopropyl-3-hydroxy-6-oxocyclohexa-14-dien-1-yl-7-methylocta-24-dienamide.jpg "2D Structure of N-[3-(3-amino-3-oxopropyl)-3-hydroxy-6-oxocyclohexa-1,4-dien-1-yl]-7-methylocta-2,4-dienamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8341 | 83.41% |
| Caco-2 | - | 0.8212 | 82.12% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7809 | 78.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8976 | 89.76% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9160 | 91.60% |
| BSEP inhibitior | + | 0.6526 | 65.26% |
| P-glycoprotein inhibitior | - | 0.8410 | 84.10% |
| P-glycoprotein substrate | - | 0.5899 | 58.99% |
| CYP3A4 substrate | + | 0.5802 | 58.02% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.8953 | 89.53% |
| CYP3A4 inhibition | - | 0.8586 | 85.86% |
| CYP2C9 inhibition | - | 0.8399 | 83.99% |
| CYP2C19 inhibition | - | 0.7988 | 79.88% |
| CYP2D6 inhibition | - | 0.9406 | 94.06% |
| CYP1A2 inhibition | - | 0.9243 | 92.43% |
| CYP2C8 inhibition | - | 0.8088 | 80.88% |
| CYP inhibitory promiscuity | - | 0.7791 | 77.91% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8911 | 89.11% |
| Carcinogenicity (trinary) | Non-required | 0.6536 | 65.36% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9678 | 96.78% |
| Skin irritation | - | 0.7907 | 79.07% |
| Skin corrosion | - | 0.9192 | 91.92% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4540 | 45.40% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8447 | 84.47% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5923 | 59.23% |
| Acute Oral Toxicity (c) | III | 0.6464 | 64.64% |
| Estrogen receptor binding | + | 0.8231 | 82.31% |
| Androgen receptor binding | + | 0.5692 | 56.92% |
| Thyroid receptor binding | + | 0.6417 | 64.17% |
| Glucocorticoid receptor binding | + | 0.7199 | 71.99% |
| Aromatase binding | + | 0.6989 | 69.89% |
| PPAR gamma | + | 0.6444 | 64.44% |
| Honey bee toxicity | - | 0.9303 | 93.03% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.4591 | 45.91% |
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 | 95.88% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.87% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.39% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.25% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.86% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.28% | 98.95% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.74% | 83.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.29% | 90.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 85.14% | 80.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.90% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.91% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.21% | 91.07% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.72% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.77% | 89.00% |
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 | 162946583 |
| LOTUS | LTS0037873 |
| wikiData | Q104171601 |