(+/-)-Gelliusine F
| Internal ID | 1a911391-391e-459d-b518-80807780862a |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives |
| IUPAC Name | 2-[3-(2-aminoethyl)-6-bromo-1H-indol-2-yl]-2-(6-bromo-1H-indol-3-yl)ethanamine |
| SMILES (Canonical) | C1=CC2=C(C=C1Br)NC=C2C(CN)C3=C(C4=C(N3)C=C(C=C4)Br)CCN |
| SMILES (Isomeric) | C1=CC2=C(C=C1Br)NC=C2C(CN)C3=C(C4=C(N3)C=C(C=C4)Br)CCN |
| InChI | InChI=1S/C20H20Br2N4/c21-11-2-4-14-17(10-25-18(14)7-11)16(9-24)20-15(5-6-23)13-3-1-12(22)8-19(13)26-20/h1-4,7-8,10,16,25-26H,5-6,9,23-24H2 |
| InChI Key | OIMJVUYYZQBQMK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H20Br2N4 |
| Molecular Weight | 476.20 g/mol |
| Exact Mass | 476.00342 g/mol |
| Topological Polar Surface Area (TPSA) | 83.60 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.77 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| CHEMBL455857 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9787 | 97.87% |
| Caco-2 | - | 0.6111 | 61.11% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5382 | 53.82% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8651 | 86.51% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8694 | 86.94% |
| P-glycoprotein inhibitior | + | 0.6418 | 64.18% |
| P-glycoprotein substrate | - | 0.6171 | 61.71% |
| CYP3A4 substrate | - | 0.5397 | 53.97% |
| CYP2C9 substrate | - | 0.8137 | 81.37% |
| CYP2D6 substrate | + | 0.5618 | 56.18% |
| CYP3A4 inhibition | + | 0.7634 | 76.34% |
| CYP2C9 inhibition | - | 0.6328 | 63.28% |
| CYP2C19 inhibition | - | 0.6974 | 69.74% |
| CYP2D6 inhibition | + | 0.6437 | 64.37% |
| CYP1A2 inhibition | + | 0.8329 | 83.29% |
| CYP2C8 inhibition | + | 0.6267 | 62.67% |
| CYP inhibitory promiscuity | + | 0.8248 | 82.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6535 | 65.35% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9923 | 99.23% |
| Skin irritation | - | 0.7225 | 72.25% |
| Skin corrosion | - | 0.8961 | 89.61% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9245 | 92.45% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5709 | 57.09% |
| skin sensitisation | - | 0.8387 | 83.87% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.9681 | 96.81% |
| Acute Oral Toxicity (c) | III | 0.4003 | 40.03% |
| Estrogen receptor binding | + | 0.8766 | 87.66% |
| Androgen receptor binding | + | 0.6476 | 64.76% |
| Thyroid receptor binding | + | 0.7820 | 78.20% |
| Glucocorticoid receptor binding | + | 0.8366 | 83.66% |
| Aromatase binding | + | 0.8554 | 85.54% |
| PPAR gamma | + | 0.8160 | 81.60% |
| Honey bee toxicity | - | 0.7842 | 78.42% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7798 | 77.98% |
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 | 97.90% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.64% | 91.11% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 95.37% | 97.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.17% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 92.67% | 89.62% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 92.57% | 96.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.33% | 91.49% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 90.92% | 93.24% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.83% | 93.18% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.66% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.00% | 94.62% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 86.97% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.11% | 98.95% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.62% | 95.56% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 85.59% | 82.86% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.17% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.94% | 97.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.59% | 91.71% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.09% | 94.23% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.76% | 97.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.29% | 98.59% |
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 | 10254385 |
| LOTUS | LTS0115646 |
| wikiData | Q105192605 |