N-[(2R,3R,4R,5R,7S)-5-chloro-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]methanimine
| Internal ID | dbed6620-1400-46ad-88f9-7ce901a881e6 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | N-[(2R,3R,4R,5R,7S)-5-chloro-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]methanimine |
| SMILES (Canonical) | CC1(C2CC(C(C(C2C3=CNC4=CC=CC1=C43)N=C)(C)C=C)Cl)C |
| SMILES (Isomeric) | C[C@@]1([C@@H](C[C@H]2[C@@H]([C@H]1N=C)C3=CNC4=CC=CC(=C43)C2(C)C)Cl)C=C |
| InChI | InChI=1S/C21H25ClN2/c1-6-21(4)16(22)10-14-18(19(21)23-5)12-11-24-15-9-7-8-13(17(12)15)20(14,2)3/h6-9,11,14,16,18-19,24H,1,5,10H2,2-4H3/t14-,16+,18-,19+,21-/m0/s1 |
| InChI Key | WLYRDDVNMIRJMV-DJNKVENRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H25ClN2 |
| Molecular Weight | 340.90 g/mol |
| Exact Mass | 340.1706265 g/mol |
| Topological Polar Surface Area (TPSA) | 28.20 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 5.43 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of N-[(2R,3R,4R,5R,7S)-5-chloro-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]methanimine](https://plantaedb.com/storage/docs/compounds/2023/11/bfe71b00-83fc-11ee-9fc8-4fc1900cbbad.jpg "2D Structure of N-[(2R,3R,4R,5R,7S)-5-chloro-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]methanimine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | + | 0.5494 | 54.94% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.6196 | 61.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8671 | 86.71% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.4745 | 47.45% |
| P-glycoprotein inhibitior | - | 0.7250 | 72.50% |
| P-glycoprotein substrate | - | 0.5940 | 59.40% |
| CYP3A4 substrate | + | 0.6666 | 66.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7273 | 72.73% |
| CYP3A4 inhibition | + | 0.6036 | 60.36% |
| CYP2C9 inhibition | - | 0.6367 | 63.67% |
| CYP2C19 inhibition | + | 0.7499 | 74.99% |
| CYP2D6 inhibition | - | 0.6901 | 69.01% |
| CYP1A2 inhibition | + | 0.5609 | 56.09% |
| CYP2C8 inhibition | + | 0.6698 | 66.98% |
| CYP inhibitory promiscuity | + | 0.9259 | 92.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6300 | 63.00% |
| Carcinogenicity (trinary) | Non-required | 0.5161 | 51.61% |
| Eye corrosion | - | 0.9805 | 98.05% |
| Eye irritation | - | 0.9589 | 95.89% |
| Skin irritation | - | 0.6864 | 68.64% |
| Skin corrosion | - | 0.8944 | 89.44% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8308 | 83.08% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5166 | 51.66% |
| skin sensitisation | - | 0.5862 | 58.62% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5585 | 55.85% |
| Acute Oral Toxicity (c) | III | 0.3841 | 38.41% |
| Estrogen receptor binding | + | 0.7400 | 74.00% |
| Androgen receptor binding | + | 0.6777 | 67.77% |
| Thyroid receptor binding | + | 0.7198 | 71.98% |
| Glucocorticoid receptor binding | + | 0.5758 | 57.58% |
| Aromatase binding | + | 0.5627 | 56.27% |
| PPAR gamma | + | 0.6318 | 63.18% |
| Honey bee toxicity | - | 0.7027 | 70.27% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.77% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.16% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.07% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.97% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.90% | 97.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.57% | 85.30% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 92.31% | 96.06% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.93% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.55% | 97.25% |
| CHEMBL228 | P31645 | Serotonin transporter | 89.03% | 95.51% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.80% | 96.39% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.37% | 95.89% |
| CHEMBL238 | Q01959 | Dopamine transporter | 86.02% | 95.88% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 85.94% | 91.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.09% | 94.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.87% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.30% | 89.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.26% | 97.79% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.70% | 88.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.67% | 86.33% |
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 | 54752923 |
| LOTUS | LTS0122024 |
| wikiData | Q105308347 |