N-[(6aR,8R,9S)-8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8-tetrahydroindeno[2,1-b]indol-10-yl]methanimine
| Internal ID | 486e743b-987b-4bbb-bd21-49b2bd0d1f81 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | N-[(6aR,8R,9S)-8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8-tetrahydroindeno[2,1-b]indol-10-yl]methanimine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H23ClN2/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/h6-10,13,15,24H,1,5,11H2,2-4H3/t13-,15+,21+/m0/s1 |
| InChI Key | ZAWXWCICCVZDDU-QDUSTFBWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H23ClN2 |
| Molecular Weight | 338.90 g/mol |
| Exact Mass | 338.1549764 g/mol |
| Topological Polar Surface Area (TPSA) | 28.20 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.69 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of N-[(6aR,8R,9S)-8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8-tetrahydroindeno[2,1-b]indol-10-yl]methanimine](https://plantaedb.com/storage/docs/compounds/2023/11/1c9cf480-8766-11ee-a5bd-97f6a36036e7.jpg "2D Structure of N-[(6aR,8R,9S)-8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8-tetrahydroindeno[2,1-b]indol-10-yl]methanimine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | - | 0.5948 | 59.48% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5702 | 57.02% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8182 | 81.82% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6675 | 66.75% |
| P-glycoprotein inhibitior | - | 0.5957 | 59.57% |
| P-glycoprotein substrate | - | 0.6563 | 65.63% |
| CYP3A4 substrate | + | 0.6459 | 64.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7641 | 76.41% |
| CYP3A4 inhibition | + | 0.6679 | 66.79% |
| CYP2C9 inhibition | - | 0.5269 | 52.69% |
| CYP2C19 inhibition | + | 0.6338 | 63.38% |
| CYP2D6 inhibition | - | 0.7188 | 71.88% |
| CYP1A2 inhibition | + | 0.6511 | 65.11% |
| CYP2C8 inhibition | + | 0.6800 | 68.00% |
| CYP inhibitory promiscuity | + | 0.9801 | 98.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.5954 | 59.54% |
| Eye corrosion | - | 0.9804 | 98.04% |
| Eye irritation | - | 0.9744 | 97.44% |
| Skin irritation | - | 0.7274 | 72.74% |
| Skin corrosion | - | 0.9086 | 90.86% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4279 | 42.79% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6659 | 66.59% |
| skin sensitisation | - | 0.6971 | 69.71% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5136 | 51.36% |
| Acute Oral Toxicity (c) | III | 0.4582 | 45.82% |
| Estrogen receptor binding | + | 0.8891 | 88.91% |
| Androgen receptor binding | + | 0.7559 | 75.59% |
| Thyroid receptor binding | + | 0.7516 | 75.16% |
| Glucocorticoid receptor binding | + | 0.6677 | 66.77% |
| Aromatase binding | + | 0.7759 | 77.59% |
| PPAR gamma | + | 0.8718 | 87.18% |
| Honey bee toxicity | - | 0.6309 | 63.09% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7700 | 77.00% |
| 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 | 99.92% | 89.76% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.20% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.11% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.97% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 96.14% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.31% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 90.58% | 94.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.27% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.77% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.63% | 97.09% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 84.73% | 97.64% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 82.98% | 96.06% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 82.89% | 85.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.87% | 95.89% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.70% | 95.48% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.30% | 88.56% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.10% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163190677 |
| LOTUS | LTS0089236 |
| wikiData | Q105370284 |