1-(Dimethylamino)-13-ethenyl-11-(hydroxymethyl)-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
| Internal ID | 692d9f95-c76b-4248-8f65-45f3b11a3cf1 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydroxypyridines |
| IUPAC Name | 1-(dimethylamino)-13-ethenyl-11-(hydroxymethyl)-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one |
| SMILES (Canonical) | CN(C)C12CC(=CC(C1C=C)CC3=C2C=CC(=O)N3)CO |
| SMILES (Isomeric) | CN(C)C12CC(=CC(C1C=C)CC3=C2C=CC(=O)N3)CO |
| InChI | InChI=1S/C17H22N2O2/c1-4-13-12-7-11(10-20)9-17(13,19(2)3)14-5-6-16(21)18-15(14)8-12/h4-7,12-13,20H,1,8-10H2,2-3H3,(H,18,21) |
| InChI Key | NWIQTODXBDJEAN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22N2O2 |
| Molecular Weight | 286.37 g/mol |
| Exact Mass | 286.168127949 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 1.43 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 1-(Dimethylamino)-13-ethenyl-11-(hydroxymethyl)-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/e3ea3710-7f06-11ee-8963-cdf2e47dd79f.jpg "2D Structure of 1-(Dimethylamino)-13-ethenyl-11-(hydroxymethyl)-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | - | 0.5382 | 53.82% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5527 | 55.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8928 | 89.28% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.6433 | 64.33% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8457 | 84.57% |
| P-glycoprotein inhibitior | - | 0.9386 | 93.86% |
| P-glycoprotein substrate | - | 0.6904 | 69.04% |
| CYP3A4 substrate | + | 0.5697 | 56.97% |
| CYP2C9 substrate | - | 0.6056 | 60.56% |
| CYP2D6 substrate | - | 0.7410 | 74.10% |
| CYP3A4 inhibition | - | 0.6635 | 66.35% |
| CYP2C9 inhibition | - | 0.6478 | 64.78% |
| CYP2C19 inhibition | - | 0.7618 | 76.18% |
| CYP2D6 inhibition | - | 0.7747 | 77.47% |
| CYP1A2 inhibition | - | 0.6315 | 63.15% |
| CYP2C8 inhibition | - | 0.7996 | 79.96% |
| CYP inhibitory promiscuity | - | 0.5363 | 53.63% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6916 | 69.16% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9081 | 90.81% |
| Skin irritation | - | 0.7663 | 76.63% |
| Skin corrosion | - | 0.9173 | 91.73% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3971 | 39.71% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6698 | 66.98% |
| skin sensitisation | - | 0.8263 | 82.63% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7394 | 73.94% |
| Acute Oral Toxicity (c) | III | 0.5264 | 52.64% |
| Estrogen receptor binding | - | 0.6419 | 64.19% |
| Androgen receptor binding | - | 0.5440 | 54.40% |
| Thyroid receptor binding | + | 0.6626 | 66.26% |
| Glucocorticoid receptor binding | + | 0.7467 | 74.67% |
| Aromatase binding | - | 0.5795 | 57.95% |
| PPAR gamma | + | 0.7406 | 74.06% |
| Honey bee toxicity | - | 0.9020 | 90.20% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9050 | 90.50% |
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 | 97.45% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.65% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 94.64% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.49% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.76% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.98% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.71% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.39% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.19% | 93.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.76% | 92.97% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.50% | 91.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.08% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.98% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.56% | 90.08% |
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 | 162992173 |
| LOTUS | LTS0038407 |
| wikiData | Q105186625 |