(+/-)-Gelliusine E
| Internal ID | 2b48b3cb-a72f-4ecb-bda5-10b5aed88a4d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives > Serotonins |
| IUPAC Name | 2-[2-amino-1-(6-bromo-1H-indol-3-yl)ethyl]-3-(2-aminoethyl)-1H-indol-5-ol |
| SMILES (Canonical) | C1=CC2=C(C=C1O)C(=C(N2)C(CN)C3=CNC4=C3C=CC(=C4)Br)CCN |
| SMILES (Isomeric) | C1=CC2=C(C=C1O)C(=C(N2)C(CN)C3=CNC4=C3C=CC(=C4)Br)CCN |
| InChI | InChI=1S/C20H21BrN4O/c21-11-1-3-13-17(10-24-19(13)7-11)16(9-23)20-14(5-6-22)15-8-12(26)2-4-18(15)25-20/h1-4,7-8,10,16,24-26H,5-6,9,22-23H2 |
| InChI Key | XDYZPDVYNZANQI-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H21BrN4O |
| Molecular Weight | 413.30 g/mol |
| Exact Mass | 412.08987 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.71 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| CHEMBL517453 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | - | 0.6993 | 69.93% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Nucleus | 0.4967 | 49.67% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.8295 | 82.95% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8697 | 86.97% |
| P-glycoprotein inhibitior | + | 0.6078 | 60.78% |
| P-glycoprotein substrate | + | 0.5262 | 52.62% |
| CYP3A4 substrate | + | 0.5276 | 52.76% |
| CYP2C9 substrate | - | 0.8117 | 81.17% |
| CYP2D6 substrate | + | 0.5307 | 53.07% |
| CYP3A4 inhibition | + | 0.6032 | 60.32% |
| CYP2C9 inhibition | - | 0.6275 | 62.75% |
| CYP2C19 inhibition | - | 0.5502 | 55.02% |
| CYP2D6 inhibition | + | 0.8437 | 84.37% |
| CYP1A2 inhibition | + | 0.9069 | 90.69% |
| CYP2C8 inhibition | + | 0.7696 | 76.96% |
| CYP inhibitory promiscuity | + | 0.8659 | 86.59% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5922 | 59.22% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9882 | 98.82% |
| Skin irritation | - | 0.7244 | 72.44% |
| Skin corrosion | - | 0.9057 | 90.57% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8327 | 83.27% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5291 | 52.91% |
| skin sensitisation | - | 0.8336 | 83.36% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.9569 | 95.69% |
| Acute Oral Toxicity (c) | III | 0.5015 | 50.15% |
| Estrogen receptor binding | + | 0.8748 | 87.48% |
| Androgen receptor binding | + | 0.6355 | 63.55% |
| Thyroid receptor binding | + | 0.7782 | 77.82% |
| Glucocorticoid receptor binding | + | 0.8429 | 84.29% |
| Aromatase binding | + | 0.8340 | 83.40% |
| PPAR gamma | + | 0.8464 | 84.64% |
| Honey bee toxicity | - | 0.8456 | 84.56% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.4640 | 46.40% |
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 | 99.24% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.36% | 94.45% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 95.60% | 97.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.78% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 93.65% | 89.62% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 93.00% | 91.71% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 91.80% | 95.56% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 90.96% | 93.24% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.88% | 94.62% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 90.70% | 98.35% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.86% | 95.56% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 89.75% | 93.18% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.38% | 98.95% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 87.50% | 82.86% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 87.44% | 94.01% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.35% | 98.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.29% | 91.49% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 87.18% | 96.11% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 85.04% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.75% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.09% | 99.15% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.89% | 92.94% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 83.01% | 93.53% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.70% | 97.09% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.77% | 97.64% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.24% | 94.00% |
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 | 10387020 |
| LOTUS | LTS0019107 |
| wikiData | Q105326160 |