6-Hydroxy-9,11-dimethyl-1,5,6,7,8,8a,9,10,11,12a-decahydrobenzo[d]azecine-2,4,12-trione
| Internal ID | 379d8af0-c2c3-439b-a3fa-6d4ebac8f6e2 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Imines > N-acylimines |
| IUPAC Name | 6-hydroxy-9,11-dimethyl-1,5,6,7,8,8a,9,10,11,12a-decahydrobenzo[d]azecine-2,4,12-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H23NO4/c1-8-5-9(2)15(20)12-7-14(19)16-13(18)6-10(17)3-4-11(8)12/h8-12,17H,3-7H2,1-2H3,(H,16,18,19) |
| InChI Key | ASXNZRSELVPGQC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H23NO4 |
| Molecular Weight | 281.35 g/mol |
| Exact Mass | 281.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 6-Hydroxy-9,11-dimethyl-1,5,6,7,8,8a,9,10,11,12a-decahydrobenzo[d]azecine-2,4,12-trione](https://plantaedb.com/storage/docs/compounds/2023/11/6-hydroxy-911-dimethyl-156788a9101112a-decahydrobenzodazecine-2412-trione.jpg "2D Structure of 6-Hydroxy-9,11-dimethyl-1,5,6,7,8,8a,9,10,11,12a-decahydrobenzo[d]azecine-2,4,12-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9601 | 96.01% |
| Caco-2 | + | 0.6112 | 61.12% |
| Blood Brain Barrier | + | 0.5080 | 50.80% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7108 | 71.08% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.9106 | 91.06% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7680 | 76.80% |
| BSEP inhibitior | - | 0.8881 | 88.81% |
| P-glycoprotein inhibitior | - | 0.8676 | 86.76% |
| P-glycoprotein substrate | - | 0.7333 | 73.33% |
| CYP3A4 substrate | + | 0.5753 | 57.53% |
| CYP2C9 substrate | - | 0.8149 | 81.49% |
| CYP2D6 substrate | - | 0.8062 | 80.62% |
| CYP3A4 inhibition | - | 0.8938 | 89.38% |
| CYP2C9 inhibition | - | 0.9409 | 94.09% |
| CYP2C19 inhibition | - | 0.9326 | 93.26% |
| CYP2D6 inhibition | - | 0.9474 | 94.74% |
| CYP1A2 inhibition | - | 0.9060 | 90.60% |
| CYP2C8 inhibition | - | 0.8843 | 88.43% |
| CYP inhibitory promiscuity | - | 0.9641 | 96.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6759 | 67.59% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9219 | 92.19% |
| Skin irritation | - | 0.7275 | 72.75% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4827 | 48.27% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6178 | 61.78% |
| skin sensitisation | - | 0.9156 | 91.56% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7572 | 75.72% |
| Acute Oral Toxicity (c) | III | 0.5893 | 58.93% |
| Estrogen receptor binding | + | 0.6470 | 64.70% |
| Androgen receptor binding | + | 0.7853 | 78.53% |
| Thyroid receptor binding | + | 0.6603 | 66.03% |
| Glucocorticoid receptor binding | + | 0.7384 | 73.84% |
| Aromatase binding | - | 0.6553 | 65.53% |
| PPAR gamma | - | 0.6349 | 63.49% |
| Honey bee toxicity | - | 0.8595 | 85.95% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.4415 | 44.15% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.14% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.54% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.06% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.55% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.52% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.92% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.21% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.30% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.02% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.78% | 94.45% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 84.89% | 97.63% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.96% | 97.05% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.33% | 85.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.07% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.48% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75047378 |
| LOTUS | LTS0269590 |
| wikiData | Q103816402 |