9-Acetyl-2-hept-1-enyl-1,5,9-triazacyclotridecan-4-one
| Internal ID | f9c1ba50-a566-433d-a01d-79f246e9fb84 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 9-acetyl-2-hept-1-enyl-1,5,9-triazacyclotridecan-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H35N3O2/c1-3-4-5-6-7-11-18-16-19(24)21-13-10-15-22(17(2)23)14-9-8-12-20-18/h7,11,18,20H,3-6,8-10,12-16H2,1-2H3,(H,21,24) |
| InChI Key | RALIZCWZKRCHJQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H35N3O2 |
| Molecular Weight | 337.50 g/mol |
| Exact Mass | 337.27292737 g/mol |
| Topological Polar Surface Area (TPSA) | 61.40 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.62 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9720 | 97.20% |
| Caco-2 | - | 0.6691 | 66.91% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5673 | 56.73% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.8775 | 87.75% |
| OATP1B3 inhibitior | + | 0.9264 | 92.64% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.5898 | 58.98% |
| P-glycoprotein inhibitior | - | 0.7565 | 75.65% |
| P-glycoprotein substrate | + | 0.5956 | 59.56% |
| CYP3A4 substrate | + | 0.5624 | 56.24% |
| CYP2C9 substrate | - | 0.8123 | 81.23% |
| CYP2D6 substrate | - | 0.7864 | 78.64% |
| CYP3A4 inhibition | - | 0.9505 | 95.05% |
| CYP2C9 inhibition | - | 0.9201 | 92.01% |
| CYP2C19 inhibition | - | 0.8733 | 87.33% |
| CYP2D6 inhibition | - | 0.8012 | 80.12% |
| CYP1A2 inhibition | - | 0.8823 | 88.23% |
| CYP2C8 inhibition | - | 0.8627 | 86.27% |
| CYP inhibitory promiscuity | - | 0.9716 | 97.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6022 | 60.22% |
| Eye corrosion | - | 0.9736 | 97.36% |
| Eye irritation | - | 0.9564 | 95.64% |
| Skin irritation | - | 0.7625 | 76.25% |
| Skin corrosion | - | 0.8606 | 86.06% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7149 | 71.49% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8935 | 89.35% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6098 | 60.98% |
| Acute Oral Toxicity (c) | III | 0.6465 | 64.65% |
| Estrogen receptor binding | - | 0.6972 | 69.72% |
| Androgen receptor binding | + | 0.5818 | 58.18% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.7853 | 78.53% |
| Aromatase binding | - | 0.7139 | 71.39% |
| PPAR gamma | + | 0.5178 | 51.78% |
| Honey bee toxicity | - | 0.9653 | 96.53% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5413 | 54.13% |
| Fish aquatic toxicity | - | 0.5562 | 55.62% |
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 | 99.49% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.79% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.01% | 97.25% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.16% | 94.66% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.91% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.48% | 91.81% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.56% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.51% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.08% | 98.59% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.50% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.56% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.76% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.67% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.64% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.31% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.52% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.38% | 95.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.22% | 92.86% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.87% | 91.11% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.87% | 90.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.21% | 85.14% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 81.17% | 92.12% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.20% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72725978 |
| LOTUS | LTS0048404 |
| wikiData | Q105232681 |