3-Methyl-13-oxido-13-azoniatricyclo[7.3.1.05,13]tridec-2-ene
| Internal ID | 4cbfed91-200c-4058-8d0f-8637a07cfa4c |
| Taxonomy | Alkaloids and derivatives > 9b-azaphenalenes |
| IUPAC Name | 3-methyl-13-oxido-13-azoniatricyclo[7.3.1.05,13]tridec-2-ene |
| SMILES (Canonical) | CC1=CC2CCCC3[N+]2(C(C1)CCC3)[O-] |
| SMILES (Isomeric) | CC1=CC2CCCC3[N+]2(C(C1)CCC3)[O-] |
| InChI | InChI=1S/C13H21NO/c1-10-8-12-6-2-4-11-5-3-7-13(9-10)14(11,12)15/h8,11-13H,2-7,9H2,1H3 |
| InChI Key | LJUPKMWFUIBDDA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H21NO |
| Molecular Weight | 207.31 g/mol |
| Exact Mass | 207.162314293 g/mol |
| Topological Polar Surface Area (TPSA) | 18.10 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.12 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3-Methyl-13-oxido-13-azoniatricyclo[7.3.1.05,13]tridec-2-ene](https://plantaedb.com/storage/docs/compounds/2023/11/3-methyl-13-oxido-13-azoniatricyclo7310513tridec-2-ene.jpg "2D Structure of 3-Methyl-13-oxido-13-azoniatricyclo[7.3.1.05,13]tridec-2-ene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5846 | 58.46% |
| Caco-2 | + | 0.9334 | 93.34% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Plasma membrane | 0.4324 | 43.24% |
| OATP2B1 inhibitior | - | 0.8422 | 84.22% |
| OATP1B1 inhibitior | + | 0.9242 | 92.42% |
| OATP1B3 inhibitior | + | 0.9435 | 94.35% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8970 | 89.70% |
| P-glycoprotein inhibitior | - | 0.9531 | 95.31% |
| P-glycoprotein substrate | - | 0.8784 | 87.84% |
| CYP3A4 substrate | - | 0.5533 | 55.33% |
| CYP2C9 substrate | - | 0.8103 | 81.03% |
| CYP2D6 substrate | - | 0.7979 | 79.79% |
| CYP3A4 inhibition | - | 0.6423 | 64.23% |
| CYP2C9 inhibition | - | 0.7772 | 77.72% |
| CYP2C19 inhibition | - | 0.6192 | 61.92% |
| CYP2D6 inhibition | - | 0.8444 | 84.44% |
| CYP1A2 inhibition | - | 0.7281 | 72.81% |
| CYP2C8 inhibition | - | 0.9206 | 92.06% |
| CYP inhibitory promiscuity | - | 0.5935 | 59.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8409 | 84.09% |
| Carcinogenicity (trinary) | Non-required | 0.5104 | 51.04% |
| Eye corrosion | - | 0.9514 | 95.14% |
| Eye irritation | + | 0.8314 | 83.14% |
| Skin irritation | - | 0.6788 | 67.88% |
| Skin corrosion | - | 0.7752 | 77.52% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5819 | 58.19% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7713 | 77.13% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.7930 | 79.30% |
| Nephrotoxicity | + | 0.4545 | 45.45% |
| Acute Oral Toxicity (c) | III | 0.6438 | 64.38% |
| Estrogen receptor binding | - | 0.6513 | 65.13% |
| Androgen receptor binding | - | 0.7243 | 72.43% |
| Thyroid receptor binding | - | 0.6818 | 68.18% |
| Glucocorticoid receptor binding | - | 0.7048 | 70.48% |
| Aromatase binding | - | 0.6899 | 68.99% |
| PPAR gamma | - | 0.8223 | 82.23% |
| Honey bee toxicity | - | 0.9551 | 95.51% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8078 | 80.78% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.61% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.12% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.68% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.28% | 86.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.40% | 93.56% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 82.19% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.61% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 85157421 |
| LOTUS | LTS0142877 |
| wikiData | Q105152829 |