N-[3-(3-amino-3-oxopropyl)-3,4-dihydroxy-6-oxocyclohexen-1-yl]-7-methylocta-2,4-dienamide
| Internal ID | cc13bcb9-3595-47a3-8fdd-2b692ac95146 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | N-[3-(3-amino-3-oxopropyl)-3,4-dihydroxy-6-oxocyclohexen-1-yl]-7-methylocta-2,4-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H26N2O5/c1-12(2)6-4-3-5-7-17(24)20-13-11-18(25,9-8-16(19)23)15(22)10-14(13)21/h3-5,7,11-12,15,22,25H,6,8-10H2,1-2H3,(H2,19,23)(H,20,24) |
| InChI Key | VLZVGRPEASVNDM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H26N2O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.18417193 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.48 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of N-[3-(3-amino-3-oxopropyl)-3,4-dihydroxy-6-oxocyclohexen-1-yl]-7-methylocta-2,4-dienamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-3-3-amino-3-oxopropyl-34-dihydroxy-6-oxocyclohexen-1-yl-7-methylocta-24-dienamide.jpg "2D Structure of N-[3-(3-amino-3-oxopropyl)-3,4-dihydroxy-6-oxocyclohexen-1-yl]-7-methylocta-2,4-dienamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7155 | 71.55% |
| Caco-2 | - | 0.8270 | 82.70% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8145 | 81.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8979 | 89.79% |
| OATP1B3 inhibitior | + | 0.9365 | 93.65% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9160 | 91.60% |
| BSEP inhibitior | - | 0.8474 | 84.74% |
| P-glycoprotein inhibitior | - | 0.8925 | 89.25% |
| P-glycoprotein substrate | + | 0.5085 | 50.85% |
| CYP3A4 substrate | + | 0.6016 | 60.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8872 | 88.72% |
| CYP3A4 inhibition | - | 0.9146 | 91.46% |
| CYP2C9 inhibition | - | 0.8826 | 88.26% |
| CYP2C19 inhibition | - | 0.8220 | 82.20% |
| CYP2D6 inhibition | - | 0.9298 | 92.98% |
| CYP1A2 inhibition | - | 0.9178 | 91.78% |
| CYP2C8 inhibition | - | 0.7930 | 79.30% |
| CYP inhibitory promiscuity | - | 0.9368 | 93.68% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6633 | 66.33% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9746 | 97.46% |
| Skin irritation | - | 0.7678 | 76.78% |
| Skin corrosion | - | 0.9284 | 92.84% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3749 | 37.49% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5176 | 51.76% |
| skin sensitisation | - | 0.8458 | 84.58% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6246 | 62.46% |
| Acute Oral Toxicity (c) | III | 0.6437 | 64.37% |
| Estrogen receptor binding | + | 0.6805 | 68.05% |
| Androgen receptor binding | + | 0.6108 | 61.08% |
| Thyroid receptor binding | + | 0.6460 | 64.60% |
| Glucocorticoid receptor binding | + | 0.7651 | 76.51% |
| Aromatase binding | + | 0.6928 | 69.28% |
| PPAR gamma | + | 0.6166 | 61.66% |
| Honey bee toxicity | - | 0.8758 | 87.58% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8036 | 80.36% |
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 | 98.69% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.60% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.36% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.27% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.58% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.71% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.74% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.52% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.89% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.29% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.58% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.70% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.02% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.03% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.97% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.94% | 94.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.67% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162920665 |
| LOTUS | LTS0256332 |
| wikiData | Q104199583 |