Deschloro 12-epi-fischerindole I nitrile
| Internal ID | e94a76af-449a-4d2c-959c-0ab66eb9e913 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | (6aS,9S)-9-ethenyl-6,6,9-trimethyl-5,6a,7,8-tetrahydroindeno[2,1-b]indole-10-carbonitrile |
| SMILES (Canonical) | CC1(C2CCC(C(=C2C3=C1NC4=CC=CC=C43)C#N)(C)C=C)C |
| SMILES (Isomeric) | C[C@]1(CC[C@H]2C(=C1C#N)C3=C(C2(C)C)NC4=CC=CC=C43)C=C |
| InChI | InChI=1S/C21H22N2/c1-5-21(4)11-10-14-18(15(21)12-22)17-13-8-6-7-9-16(13)23-19(17)20(14,2)3/h5-9,14,23H,1,10-11H2,2-4H3/t14-,21+/m0/s1 |
| InChI Key | KTONQTZUWGFNIE-LHSJRXKWSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H22N2 |
| Molecular Weight | 302.40 g/mol |
| Exact Mass | 302.178298710 g/mol |
| Topological Polar Surface Area (TPSA) | 39.60 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.34 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (6aS,9S)-9-ethenyl-6,6,9-trimethyl-5,6a,7,8-tetrahydroindeno[2,1-b]indole-10-carbonitrile |
| (6aS,9R)-6,6,9-trimethyl-9-vinyl-5,6,6a,7,8,9-hexahydroindeno(2,1-b)indole-10-carbonitrile |
| (6aS,9R)-6,6,9-trimethyl-9-vinyl-5,6,6a,7,8,9-hexahydroindeno[2,1-b]indole-10-carbonitrile |
| (6aS,9S)-9-ethenyl-6,6,9-trimethyl-5,6a,7,8-tetrahydroindeno(2,1-b)indole-10-carbonitrile |
| RefChem:132144 |
| CHEBI:215270 |
| DTXSID901046294 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | - | 0.6210 | 62.10% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.3367 | 33.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8414 | 84.14% |
| OATP1B3 inhibitior | + | 0.9286 | 92.86% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8470 | 84.70% |
| P-glycoprotein inhibitior | - | 0.7555 | 75.55% |
| P-glycoprotein substrate | - | 0.7335 | 73.35% |
| CYP3A4 substrate | + | 0.6511 | 65.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7665 | 76.65% |
| CYP3A4 inhibition | + | 0.5459 | 54.59% |
| CYP2C9 inhibition | + | 0.6292 | 62.92% |
| CYP2C19 inhibition | + | 0.7269 | 72.69% |
| CYP2D6 inhibition | - | 0.7438 | 74.38% |
| CYP1A2 inhibition | + | 0.7393 | 73.93% |
| CYP2C8 inhibition | + | 0.7077 | 70.77% |
| CYP inhibitory promiscuity | + | 0.9536 | 95.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5530 | 55.30% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9764 | 97.64% |
| Skin irritation | - | 0.7119 | 71.19% |
| Skin corrosion | - | 0.9166 | 91.66% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6992 | 69.92% |
| Micronuclear | - | 0.5741 | 57.41% |
| Hepatotoxicity | + | 0.5183 | 51.83% |
| skin sensitisation | - | 0.5992 | 59.92% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5682 | 56.82% |
| Acute Oral Toxicity (c) | III | 0.6230 | 62.30% |
| Estrogen receptor binding | + | 0.8199 | 81.99% |
| Androgen receptor binding | + | 0.7583 | 75.83% |
| Thyroid receptor binding | + | 0.7014 | 70.14% |
| Glucocorticoid receptor binding | + | 0.7895 | 78.95% |
| Aromatase binding | + | 0.7316 | 73.16% |
| PPAR gamma | + | 0.7547 | 75.47% |
| Honey bee toxicity | - | 0.7732 | 77.32% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 98.97% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 98.90% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.10% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 94.64% | 94.80% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 94.28% | 85.49% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.52% | 93.99% |
| CHEMBL228 | P31645 | Serotonin transporter | 93.43% | 95.51% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.26% | 90.17% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 92.68% | 92.51% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 92.41% | 94.23% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 90.58% | 89.44% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.42% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.36% | 94.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.19% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.21% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.18% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.79% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.63% | 92.62% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.39% | 88.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.26% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.08% | 94.75% |
| CHEMBL5028 | O14672 | ADAM10 | 85.15% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.00% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.63% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.37% | 98.95% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 84.37% | 96.42% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 83.69% | 80.96% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.08% | 95.69% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.87% | 97.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.42% | 96.43% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.56% | 94.08% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.11% | 94.78% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.09% | 92.94% |
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| PubChem | 57407825 |
| LOTUS | LTS0043942 |
| wikiData | Q104246457 |