12-epi-fisherindole U isothiocyanate
| Internal ID | da6b4ec1-c463-4716-80d3-5e9f8f5e76e1 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (6aS,9S,10R,10aS)-9-ethenyl-10-isothiocyanato-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24N2S/c1-5-21(4)11-10-14-17(19(21)22-12-24)16-13-8-6-7-9-15(13)23-18(16)20(14,2)3/h5-9,14,17,19,23H,1,10-11H2,2-4H3/t14-,17-,19+,21+/m0/s1 |
| InChI Key | SKPZPLQBYCKOGH-QBGRRASTSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C21H24N2S |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.16601995 g/mol |
| Topological Polar Surface Area (TPSA) | 60.20 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 5.62 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| DTXSID101334302 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9847 | 98.47% |
| Caco-2 | - | 0.5997 | 59.97% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.4403 | 44.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8753 | 87.53% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.4864 | 48.64% |
| P-glycoprotein inhibitior | - | 0.6266 | 62.66% |
| P-glycoprotein substrate | - | 0.6482 | 64.82% |
| CYP3A4 substrate | + | 0.6615 | 66.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6889 | 68.89% |
| CYP3A4 inhibition | + | 0.6797 | 67.97% |
| CYP2C9 inhibition | - | 0.5788 | 57.88% |
| CYP2C19 inhibition | + | 0.6602 | 66.02% |
| CYP2D6 inhibition | - | 0.7798 | 77.98% |
| CYP1A2 inhibition | + | 0.5920 | 59.20% |
| CYP2C8 inhibition | + | 0.6498 | 64.98% |
| CYP inhibitory promiscuity | + | 0.9510 | 95.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5247 | 52.47% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9809 | 98.09% |
| Skin irritation | - | 0.7075 | 70.75% |
| Skin corrosion | - | 0.8909 | 89.09% |
| Ames mutagenesis | + | 0.5330 | 53.30% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6450 | 64.50% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6181 | 61.81% |
| skin sensitisation | - | 0.6655 | 66.55% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7581 | 75.81% |
| Acute Oral Toxicity (c) | III | 0.5620 | 56.20% |
| Estrogen receptor binding | + | 0.8675 | 86.75% |
| Androgen receptor binding | + | 0.7499 | 74.99% |
| Thyroid receptor binding | + | 0.7190 | 71.90% |
| Glucocorticoid receptor binding | + | 0.6993 | 69.93% |
| Aromatase binding | + | 0.7908 | 79.08% |
| PPAR gamma | + | 0.7060 | 70.60% |
| Honey bee toxicity | - | 0.7186 | 71.86% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7600 | 76.00% |
| 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 | 97.40% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.76% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 96.51% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 95.46% | 94.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 94.21% | 94.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.19% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 91.93% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.24% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.19% | 97.25% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 90.14% | 96.42% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 88.67% | 85.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.55% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.84% | 97.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.63% | 88.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.59% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.47% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.36% | 91.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.14% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.90% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.39% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101677548 |
| LOTUS | LTS0112965 |
| wikiData | Q77490589 |