12-epi-Hapalindole G
| Internal ID | d4c61bb3-46b3-4bed-8709-ab560ad2eeb3 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 5-chloro-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H23ClN2/c1-6-21(4)16(22)10-14-18(19(21)23-5)12-11-24-15-9-7-8-13(17(12)15)20(14,2)3/h6-9,11,14,16,18-19,24H,1,10H2,2-4H3 |
| InChI Key | UGBGKUYYYCTXAK-UHFFFAOYSA-N |
| Popularity | 5 references 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 | 5.20 |
| Atomic LogP (AlogP) | 5.65 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| DTXSID501334659 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9831 | 98.31% |
| Caco-2 | + | 0.5409 | 54.09% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5943 | 59.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8725 | 87.25% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7340 | 73.40% |
| P-glycoprotein inhibitior | - | 0.7937 | 79.37% |
| P-glycoprotein substrate | - | 0.5569 | 55.69% |
| CYP3A4 substrate | + | 0.6825 | 68.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8025 | 80.25% |
| CYP3A4 inhibition | + | 0.6196 | 61.96% |
| CYP2C9 inhibition | + | 0.5100 | 51.00% |
| CYP2C19 inhibition | + | 0.7619 | 76.19% |
| CYP2D6 inhibition | - | 0.7660 | 76.60% |
| CYP1A2 inhibition | + | 0.6055 | 60.55% |
| CYP2C8 inhibition | + | 0.6926 | 69.26% |
| CYP inhibitory promiscuity | + | 0.9077 | 90.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.4780 | 47.80% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | - | 0.9649 | 96.49% |
| Skin irritation | - | 0.7192 | 71.92% |
| Skin corrosion | - | 0.9097 | 90.97% |
| Ames mutagenesis | + | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8199 | 81.99% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5716 | 57.16% |
| skin sensitisation | - | 0.6326 | 63.26% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5144 | 51.44% |
| Acute Oral Toxicity (c) | III | 0.4702 | 47.02% |
| Estrogen receptor binding | + | 0.7380 | 73.80% |
| Androgen receptor binding | + | 0.6466 | 64.66% |
| Thyroid receptor binding | + | 0.7423 | 74.23% |
| Glucocorticoid receptor binding | + | 0.6953 | 69.53% |
| Aromatase binding | + | 0.5466 | 54.66% |
| PPAR gamma | + | 0.6013 | 60.13% |
| Honey bee toxicity | - | 0.6921 | 69.21% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9971 | 99.71% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.40% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.47% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.84% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 93.51% | 85.30% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 92.68% | 96.06% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.29% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 92.24% | 89.76% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 91.67% | 96.39% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.62% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.73% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.59% | 100.00% |
| CHEMBL228 | P31645 | Serotonin transporter | 85.09% | 95.51% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.62% | 88.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.22% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.61% | 97.79% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 81.97% | 80.96% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.69% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23425648 |
| LOTUS | LTS0040500 |
| wikiData | Q77489196 |