7,7-Dimethyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-9-olate
| Internal ID | 4202e931-8d09-474c-b831-406543beddde |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines > Pyrrolo[4,3,2-de]quinolines |
| IUPAC Name | 7,7-dimethyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-9-olate |
| SMILES (Canonical) | C[N+]1(CCC2=CNC3=C2C1=C(C=C3)[O-])C |
| SMILES (Isomeric) | C[N+]1(CCC2=CNC3=C2C1=C(C=C3)[O-])C |
| InChI | InChI=1S/C12H14N2O/c1-14(2)6-5-8-7-13-9-3-4-10(15)12(14)11(8)9/h3-4,7,13H,5-6H2,1-2H3 |
| InChI Key | XRZDSPVDZKCARG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H14N2O |
| Molecular Weight | 202.25 g/mol |
| Exact Mass | 202.110613074 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.36 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 7,7-Dimethyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-9-olate](https://plantaedb.com/storage/docs/compounds/2023/07/77-dimethyl-2-aza-7-azoniatricyclo6310412dodeca-1123810-tetraen-9-olate.jpg "2D Structure of 7,7-Dimethyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-9-olate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4831 | 48.31% |
| Caco-2 | + | 0.7418 | 74.18% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5396 | 53.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9164 | 91.64% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.9457 | 94.57% |
| P-glycoprotein inhibitior | - | 0.9720 | 97.20% |
| P-glycoprotein substrate | - | 0.7946 | 79.46% |
| CYP3A4 substrate | - | 0.5494 | 54.94% |
| CYP2C9 substrate | - | 0.5924 | 59.24% |
| CYP2D6 substrate | - | 0.6967 | 69.67% |
| CYP3A4 inhibition | + | 0.7008 | 70.08% |
| CYP2C9 inhibition | - | 0.8533 | 85.33% |
| CYP2C19 inhibition | - | 0.8218 | 82.18% |
| CYP2D6 inhibition | + | 0.6427 | 64.27% |
| CYP1A2 inhibition | + | 0.7071 | 70.71% |
| CYP2C8 inhibition | - | 0.8805 | 88.05% |
| CYP inhibitory promiscuity | - | 0.5695 | 56.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7007 | 70.07% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | + | 0.6024 | 60.24% |
| Skin irritation | - | 0.7384 | 73.84% |
| Skin corrosion | - | 0.8995 | 89.95% |
| Ames mutagenesis | + | 0.5646 | 56.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4045 | 40.45% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8591 | 85.91% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8228 | 82.28% |
| Acute Oral Toxicity (c) | III | 0.5067 | 50.67% |
| Estrogen receptor binding | - | 0.6478 | 64.78% |
| Androgen receptor binding | + | 0.6319 | 63.19% |
| Thyroid receptor binding | - | 0.6160 | 61.60% |
| Glucocorticoid receptor binding | - | 0.6068 | 60.68% |
| Aromatase binding | - | 0.6065 | 60.65% |
| PPAR gamma | - | 0.7069 | 70.69% |
| Honey bee toxicity | - | 0.9247 | 92.47% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.7178 | 71.78% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.54% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.33% | 93.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.29% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.40% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.37% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.66% | 95.56% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 88.12% | 80.96% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.59% | 98.59% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.94% | 98.95% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.51% | 88.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.13% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.83% | 90.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.55% | 83.10% |
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