N-[(6aS,8R,9S,10R,10aS)-8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indol-10-yl]methanimine
| Internal ID | d6d14c28-2324-427d-966c-c80a8a6aef0d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | N-[(6aS,8R,9S,10R,10aS)-8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indol-10-yl]methanimine |
| SMILES (Canonical) | CC1(C2CC(C(C(C2C3=C1NC4=CC=CC=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=C(C2(C)C)NC4=CC=CC=C43)Cl)C=C |
| InChI | InChI=1S/C21H25ClN2/c1-6-21(4)15(22)11-13-17(19(21)23-5)16-12-9-7-8-10-14(12)24-18(16)20(13,2)3/h6-10,13,15,17,19,24H,1,5,11H2,2-4H3/t13-,15+,17-,19+,21+/m0/s1 |
| InChI Key | IHISACBOLHQKCH-AGPIPWNKSA-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-[(6aS,8R,9S,10R,10aS)-8-chloro-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/2023/11/60cb8f30-8409-11ee-a8e4-6fe184301621.jpg "2D Structure of N-[(6aS,8R,9S,10R,10aS)-8-chloro-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 | + | 0.9906 | 99.06% |
| Caco-2 | - | 0.5367 | 53.67% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5887 | 58.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8506 | 85.06% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.6188 | 61.88% |
| P-glycoprotein inhibitior | - | 0.6357 | 63.57% |
| P-glycoprotein substrate | - | 0.6489 | 64.89% |
| CYP3A4 substrate | + | 0.6448 | 64.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7273 | 72.73% |
| CYP3A4 inhibition | + | 0.7062 | 70.62% |
| CYP2C9 inhibition | - | 0.6245 | 62.45% |
| CYP2C19 inhibition | + | 0.7208 | 72.08% |
| CYP2D6 inhibition | - | 0.6751 | 67.51% |
| CYP1A2 inhibition | + | 0.6195 | 61.95% |
| CYP2C8 inhibition | + | 0.6331 | 63.31% |
| CYP inhibitory promiscuity | + | 0.9586 | 95.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.5339 | 53.39% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.9637 | 96.37% |
| Skin irritation | - | 0.7172 | 71.72% |
| Skin corrosion | - | 0.9160 | 91.60% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7283 | 72.83% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5284 | 52.84% |
| skin sensitisation | - | 0.6320 | 63.20% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5566 | 55.66% |
| Acute Oral Toxicity (c) | III | 0.4072 | 40.72% |
| Estrogen receptor binding | + | 0.8156 | 81.56% |
| Androgen receptor binding | + | 0.7619 | 76.19% |
| Thyroid receptor binding | + | 0.7254 | 72.54% |
| Glucocorticoid receptor binding | + | 0.6165 | 61.65% |
| Aromatase binding | + | 0.6974 | 69.74% |
| PPAR gamma | + | 0.7731 | 77.31% |
| Honey bee toxicity | - | 0.6309 | 63.09% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.64% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.95% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.42% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 96.21% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.60% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.48% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 92.34% | 94.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.74% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.74% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.25% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.26% | 97.25% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.57% | 89.62% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.86% | 91.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.28% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.67% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163187253 |
| LOTUS | LTS0169184 |
| wikiData | Q105113073 |