Cyclononanedione
| Internal ID | 0d2501b6-5acc-4788-b01e-53ab03442f6a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | cyclononane-1,2-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H14O2/c10-8-6-4-2-1-3-5-7-9(8)11/h1-7H2 |
| InChI Key | PBXBFQQMHCIRKP-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C9H14O2 |
| Molecular Weight | 154.21 g/mol |
| Exact Mass | 154.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.87 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| SCHEMBL10391044 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9912 | 99.12% |
| Caco-2 | + | 0.7177 | 71.77% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.8157 | 81.57% |
| OATP2B1 inhibitior | - | 0.8462 | 84.62% |
| OATP1B1 inhibitior | + | 0.9801 | 98.01% |
| OATP1B3 inhibitior | + | 0.9691 | 96.91% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8977 | 89.77% |
| P-glycoprotein inhibitior | - | 0.9707 | 97.07% |
| P-glycoprotein substrate | - | 0.9972 | 99.72% |
| CYP3A4 substrate | - | 0.8152 | 81.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7547 | 75.47% |
| CYP3A4 inhibition | - | 0.9669 | 96.69% |
| CYP2C9 inhibition | - | 0.8730 | 87.30% |
| CYP2C19 inhibition | - | 0.9408 | 94.08% |
| CYP2D6 inhibition | - | 0.9496 | 94.96% |
| CYP1A2 inhibition | - | 0.8244 | 82.44% |
| CYP2C8 inhibition | - | 0.9976 | 99.76% |
| CYP inhibitory promiscuity | - | 0.9693 | 96.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8643 | 86.43% |
| Carcinogenicity (trinary) | Non-required | 0.6679 | 66.79% |
| Eye corrosion | + | 0.8320 | 83.20% |
| Eye irritation | + | 0.9949 | 99.49% |
| Skin irritation | + | 0.5726 | 57.26% |
| Skin corrosion | + | 0.8384 | 83.84% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6495 | 64.95% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | + | 0.5616 | 56.16% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.6497 | 64.97% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4894 | 48.94% |
| Acute Oral Toxicity (c) | III | 0.6667 | 66.67% |
| Estrogen receptor binding | - | 0.9723 | 97.23% |
| Androgen receptor binding | - | 0.8681 | 86.81% |
| Thyroid receptor binding | - | 0.8723 | 87.23% |
| Glucocorticoid receptor binding | - | 0.9515 | 95.15% |
| Aromatase binding | - | 0.8321 | 83.21% |
| PPAR gamma | - | 0.8998 | 89.98% |
| Honey bee toxicity | - | 0.9096 | 90.96% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.6217 | 62.17% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.21% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.01% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 13434216 |
| LOTUS | LTS0266250 |
| wikiData | Q105205510 |