9-Acetyl-2-hepta-1,4-dienyl-1,5,9-triazacyclotridecan-4-one
| Internal ID | 34cfff44-3806-457b-9034-2f0bd5346a01 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 9-acetyl-2-hepta-1,4-dienyl-1,5,9-triazacyclotridecan-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H33N3O2/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/h4-5,7,11,18,20H,3,6,8-10,12-16H2,1-2H3,(H,21,24) |
| InChI Key | XNQNGMLBSCADES-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H33N3O2 |
| Molecular Weight | 335.50 g/mol |
| Exact Mass | 335.25727730 g/mol |
| Topological Polar Surface Area (TPSA) | 61.40 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.40 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9676 | 96.76% |
| Caco-2 | - | 0.6133 | 61.33% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5264 | 52.64% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8833 | 88.33% |
| OATP1B3 inhibitior | + | 0.9288 | 92.88% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8578 | 85.78% |
| P-glycoprotein inhibitior | - | 0.6409 | 64.09% |
| P-glycoprotein substrate | + | 0.5337 | 53.37% |
| CYP3A4 substrate | + | 0.5387 | 53.87% |
| CYP2C9 substrate | - | 0.8123 | 81.23% |
| CYP2D6 substrate | - | 0.7864 | 78.64% |
| CYP3A4 inhibition | - | 0.9708 | 97.08% |
| CYP2C9 inhibition | - | 0.9311 | 93.11% |
| CYP2C19 inhibition | - | 0.9086 | 90.86% |
| CYP2D6 inhibition | - | 0.7945 | 79.45% |
| CYP1A2 inhibition | - | 0.8954 | 89.54% |
| CYP2C8 inhibition | - | 0.9038 | 90.38% |
| CYP inhibitory promiscuity | - | 0.9675 | 96.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5992 | 59.92% |
| Eye corrosion | - | 0.9742 | 97.42% |
| Eye irritation | - | 0.9850 | 98.50% |
| Skin irritation | - | 0.7700 | 77.00% |
| Skin corrosion | - | 0.8810 | 88.10% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7400 | 74.00% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8939 | 89.39% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7172 | 71.72% |
| Acute Oral Toxicity (c) | III | 0.6356 | 63.56% |
| Estrogen receptor binding | - | 0.6118 | 61.18% |
| Androgen receptor binding | - | 0.5575 | 55.75% |
| Thyroid receptor binding | + | 0.5183 | 51.83% |
| Glucocorticoid receptor binding | - | 0.7597 | 75.97% |
| Aromatase binding | - | 0.6500 | 65.00% |
| PPAR gamma | + | 0.5509 | 55.09% |
| Honey bee toxicity | - | 0.9557 | 95.57% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.7294 | 72.94% |
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 | 98.92% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.77% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.26% | 85.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.60% | 98.59% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.64% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.01% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.93% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.82% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.63% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.99% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.77% | 93.04% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.69% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.19% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.96% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.75% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.40% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.26% | 94.33% |
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 | 162985883 |
| LOTUS | LTS0043686 |
| wikiData | Q105331911 |