(9E)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadeca-3,9-dien-2-one
| Internal ID | 220cd818-75ca-4010-8ea3-b8f07f557063 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (9E)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadeca-3,9-dien-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H25NO2/c1-12-9-13-11-15(19)14-5-3-7-18(2)8-4-6-17(13,14)16(20)10-12/h5,10,13,15,19H,3-4,6-9,11H2,1-2H3/b14-5- |
| InChI Key | FDZSBCAXCDLESQ-RZNTYIFUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H25NO2 |
| Molecular Weight | 275.40 g/mol |
| Exact Mass | 275.188529040 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 2.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (9E)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadeca-3,9-dien-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/9e-8-hydroxy-413-dimethyl-13-azatricyclo770016hexadeca-39-dien-2-one.jpg "2D Structure of (9E)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadeca-3,9-dien-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9799 | 97.99% |
| Caco-2 | + | 0.8644 | 86.44% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.4812 | 48.12% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.9289 | 92.89% |
| OATP1B3 inhibitior | + | 0.9602 | 96.02% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.6627 | 66.27% |
| P-glycoprotein inhibitior | - | 0.9211 | 92.11% |
| P-glycoprotein substrate | - | 0.6302 | 63.02% |
| CYP3A4 substrate | + | 0.5955 | 59.55% |
| CYP2C9 substrate | - | 0.7752 | 77.52% |
| CYP2D6 substrate | - | 0.7566 | 75.66% |
| CYP3A4 inhibition | - | 0.9081 | 90.81% |
| CYP2C9 inhibition | - | 0.8956 | 89.56% |
| CYP2C19 inhibition | - | 0.9092 | 90.92% |
| CYP2D6 inhibition | - | 0.7281 | 72.81% |
| CYP1A2 inhibition | - | 0.8825 | 88.25% |
| CYP2C8 inhibition | - | 0.9357 | 93.57% |
| CYP inhibitory promiscuity | - | 0.9803 | 98.03% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5347 | 53.47% |
| Eye corrosion | - | 0.9782 | 97.82% |
| Eye irritation | - | 0.9585 | 95.85% |
| Skin irritation | - | 0.6384 | 63.84% |
| Skin corrosion | - | 0.8038 | 80.38% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8079 | 80.79% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5303 | 53.03% |
| skin sensitisation | - | 0.7758 | 77.58% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.9030 | 90.30% |
| Acute Oral Toxicity (c) | III | 0.6846 | 68.46% |
| Estrogen receptor binding | - | 0.5363 | 53.63% |
| Androgen receptor binding | + | 0.6033 | 60.33% |
| Thyroid receptor binding | + | 0.5464 | 54.64% |
| Glucocorticoid receptor binding | + | 0.7795 | 77.95% |
| Aromatase binding | - | 0.7648 | 76.48% |
| PPAR gamma | - | 0.6936 | 69.36% |
| Honey bee toxicity | - | 0.8782 | 87.82% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.6386 | 63.86% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.32% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.01% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.14% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.54% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.36% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.30% | 93.40% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.12% | 91.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.51% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.15% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.91% | 93.04% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.36% | 96.43% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.01% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.58% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.25% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.50% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.62% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.36% | 97.09% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.54% | 90.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.34% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.16% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14487536 |
| LOTUS | LTS0102576 |
| wikiData | Q104993880 |