N-(9-ethenyl-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indol-10-yl)methanimine
| Internal ID | e1a21b4b-c7ab-4e58-b010-88f68d62e601 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | N-(9-ethenyl-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indol-10-yl)methanimine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H26N2/c1-6-21(4)12-11-14-17(19(21)22-5)16-13-9-7-8-10-15(13)23-18(16)20(14,2)3/h6-10,14,17,19,23H,1,5,11-12H2,2-4H3 |
| InChI Key | SEYHLDBMJISGBK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26N2 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.209598838 g/mol |
| Topological Polar Surface Area (TPSA) | 28.20 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 5.21 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of N-(9-ethenyl-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indol-10-yl)methanimine](https://plantaedb.com/storage/docs/compounds/2023/11/n-9-ethenyl-669-trimethyl-56a781010a-hexahydroindeno21-bindol-10-ylmethanimine.jpg "2D Structure of N-(9-ethenyl-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indol-10-yl)methanimine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | - | 0.5257 | 52.57% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.3295 | 32.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8878 | 88.78% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.5151 | 51.51% |
| P-glycoprotein inhibitior | - | 0.7271 | 72.71% |
| P-glycoprotein substrate | - | 0.6896 | 68.96% |
| CYP3A4 substrate | + | 0.6412 | 64.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7004 | 70.04% |
| CYP3A4 inhibition | + | 0.6351 | 63.51% |
| CYP2C9 inhibition | - | 0.5936 | 59.36% |
| CYP2C19 inhibition | + | 0.6531 | 65.31% |
| CYP2D6 inhibition | - | 0.7097 | 70.97% |
| CYP1A2 inhibition | + | 0.5392 | 53.92% |
| CYP2C8 inhibition | + | 0.6182 | 61.82% |
| CYP inhibitory promiscuity | + | 0.9342 | 93.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.4856 | 48.56% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9511 | 95.11% |
| Skin irritation | - | 0.6924 | 69.24% |
| Skin corrosion | - | 0.8870 | 88.70% |
| Ames mutagenesis | + | 0.5330 | 53.30% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3942 | 39.42% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5586 | 55.86% |
| skin sensitisation | - | 0.6018 | 60.18% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7031 | 70.31% |
| Acute Oral Toxicity (c) | III | 0.5581 | 55.81% |
| Estrogen receptor binding | + | 0.8184 | 81.84% |
| Androgen receptor binding | + | 0.7665 | 76.65% |
| Thyroid receptor binding | + | 0.6523 | 65.23% |
| Glucocorticoid receptor binding | + | 0.5848 | 58.48% |
| Aromatase binding | + | 0.7060 | 70.60% |
| PPAR gamma | + | 0.7160 | 71.60% |
| Honey bee toxicity | - | 0.7965 | 79.65% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.64% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.78% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 95.73% | 89.76% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.95% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 94.12% | 94.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.09% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.73% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.85% | 94.08% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 90.14% | 85.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.39% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.23% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.79% | 88.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.91% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.31% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.86% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.98% | 91.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.29% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.37% | 97.14% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.79% | 95.48% |
| CHEMBL5028 | O14672 | ADAM10 | 80.42% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162885507 |
| LOTUS | LTS0270167 |
| wikiData | Q105251608 |