8-Chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8-tetrahydroindeno[2,1-b]indole-10-carbonitrile
| Internal ID | 2d440fb7-6392-4c64-abb9-944b1754ed04 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8-tetrahydroindeno[2,1-b]indole-10-carbonitrile |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H21ClN2/c1-5-21(4)14(11-23)18-13(10-16(21)22)20(2,3)19-17(18)12-8-6-7-9-15(12)24-19/h5-9,13,16,24H,1,10H2,2-4H3 |
| InChI Key | QBZITGWHJDUKFN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H21ClN2 |
| Molecular Weight | 336.90 g/mol |
| Exact Mass | 336.1393264 g/mol |
| Topological Polar Surface Area (TPSA) | 39.60 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.56 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 8-Chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8-tetrahydroindeno[2,1-b]indole-10-carbonitrile](https://plantaedb.com/storage/docs/compounds/2023/11/8-chloro-9-ethenyl-669-trimethyl-56a78-tetrahydroindeno21-bindole-10-carbonitrile.jpg "2D Structure of 8-Chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8-tetrahydroindeno[2,1-b]indole-10-carbonitrile")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | - | 0.6223 | 62.23% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5118 | 51.18% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.8021 | 80.21% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9140 | 91.40% |
| P-glycoprotein inhibitior | - | 0.5912 | 59.12% |
| P-glycoprotein substrate | - | 0.7137 | 71.37% |
| CYP3A4 substrate | + | 0.6551 | 65.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7814 | 78.14% |
| CYP3A4 inhibition | + | 0.6090 | 60.90% |
| CYP2C9 inhibition | + | 0.6346 | 63.46% |
| CYP2C19 inhibition | + | 0.7485 | 74.85% |
| CYP2D6 inhibition | - | 0.7707 | 77.07% |
| CYP1A2 inhibition | + | 0.7432 | 74.32% |
| CYP2C8 inhibition | + | 0.7259 | 72.59% |
| CYP inhibitory promiscuity | + | 0.9695 | 96.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6235 | 62.35% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.9745 | 97.45% |
| Skin irritation | - | 0.7312 | 73.12% |
| Skin corrosion | - | 0.9064 | 90.64% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7477 | 74.77% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5659 | 56.59% |
| skin sensitisation | - | 0.6456 | 64.56% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5117 | 51.17% |
| Acute Oral Toxicity (c) | III | 0.4693 | 46.93% |
| Estrogen receptor binding | + | 0.8753 | 87.53% |
| Androgen receptor binding | + | 0.7690 | 76.90% |
| Thyroid receptor binding | + | 0.7802 | 78.02% |
| Glucocorticoid receptor binding | + | 0.7491 | 74.91% |
| Aromatase binding | + | 0.7688 | 76.88% |
| PPAR gamma | + | 0.8527 | 85.27% |
| Honey bee toxicity | - | 0.5634 | 56.34% |
| Biodegradation | - | 0.8250 | 82.50% |
| 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 | 99.80% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.14% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.88% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.05% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.92% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.38% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.95% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.58% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.81% | 96.09% |
| CHEMBL228 | P31645 | Serotonin transporter | 89.82% | 95.51% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 89.40% | 94.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.14% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.42% | 93.99% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 86.55% | 85.49% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.76% | 94.08% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 85.45% | 89.44% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 84.86% | 92.51% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.76% | 88.56% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 83.11% | 96.06% |
| CHEMBL5028 | O14672 | ADAM10 | 80.52% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76525625 |
| LOTUS | LTS0091349 |
| wikiData | Q104195672 |