8-Chloro-9-ethenyl-10-isocyano-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole
| Internal ID | 431217c3-c532-44ef-9883-1a9df41f06ba |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 8-chloro-9-ethenyl-10-isocyano-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole |
| SMILES (Canonical) | CC1(C2CC(C(C(C2C3=C1NC4=CC=CC=C43)[N+]#[C-])(C)C=C)Cl)C |
| SMILES (Isomeric) | CC1(C2CC(C(C(C2C3=C1NC4=CC=CC=C43)[N+]#[C-])(C)C=C)Cl)C |
| 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/h6-10,13,15,17,19,24H,1,11H2,2-4H3 |
| InChI Key | ADPQVXWEVQETCB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H23ClN2 |
| Molecular Weight | 338.90 g/mol |
| Exact Mass | 338.1549764 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.65 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 8-Chloro-9-ethenyl-10-isocyano-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole](https://plantaedb.com/storage/docs/compounds/2023/11/8-chloro-9-ethenyl-10-isocyano-669-trimethyl-56a781010a-hexahydroindeno21-bindole.jpg "2D Structure of 8-Chloro-9-ethenyl-10-isocyano-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9798 | 97.98% |
| Caco-2 | - | 0.5728 | 57.28% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5649 | 56.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8520 | 85.20% |
| OATP1B3 inhibitior | + | 0.9436 | 94.36% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7865 | 78.65% |
| P-glycoprotein inhibitior | - | 0.7457 | 74.57% |
| P-glycoprotein substrate | - | 0.5894 | 58.94% |
| CYP3A4 substrate | + | 0.6598 | 65.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8025 | 80.25% |
| CYP3A4 inhibition | + | 0.6831 | 68.31% |
| CYP2C9 inhibition | + | 0.5240 | 52.40% |
| CYP2C19 inhibition | + | 0.7359 | 73.59% |
| CYP2D6 inhibition | - | 0.7451 | 74.51% |
| CYP1A2 inhibition | + | 0.6664 | 66.64% |
| CYP2C8 inhibition | + | 0.6548 | 65.48% |
| CYP inhibitory promiscuity | + | 0.9467 | 94.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.4899 | 48.99% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.9720 | 97.20% |
| Skin irritation | - | 0.7405 | 74.05% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7108 | 71.08% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6091 | 60.91% |
| skin sensitisation | - | 0.6711 | 67.11% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5776 | 57.76% |
| Acute Oral Toxicity (c) | III | 0.5097 | 50.97% |
| Estrogen receptor binding | + | 0.8044 | 80.44% |
| Androgen receptor binding | + | 0.7471 | 74.71% |
| Thyroid receptor binding | + | 0.7184 | 71.84% |
| Glucocorticoid receptor binding | + | 0.7018 | 70.18% |
| Aromatase binding | + | 0.5523 | 55.23% |
| PPAR gamma | + | 0.7826 | 78.26% |
| Honey bee toxicity | - | 0.6262 | 62.62% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.66% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.00% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.73% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.52% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.53% | 94.62% |
| CHEMBL240 | Q12809 | HERG | 91.74% | 89.76% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.97% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.45% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.51% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.32% | 97.25% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 85.02% | 85.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.24% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.90% | 88.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.51% | 94.08% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.99% | 91.71% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 81.08% | 96.06% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.75% | 89.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.08% | 94.23% |
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 | 73047893 |
| LOTUS | LTS0023302 |
| wikiData | Q103816018 |