2,4-bis[2-amino-1-(6-bromo-1H-indol-3-yl)ethyl]-3-(2-aminoethyl)-1H-indol-5-ol
| Internal ID | 04f083ea-ee62-49e3-8c0a-cdf754516d56 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives > Serotonins |
| IUPAC Name | 2,4-bis[2-amino-1-(6-bromo-1H-indol-3-yl)ethyl]-3-(2-aminoethyl)-1H-indol-5-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H30Br2N6O/c31-15-1-3-17-22(13-36-25(17)9-15)20(11-34)29-27(39)6-5-24-28(29)19(7-8-33)30(38-24)21(12-35)23-14-37-26-10-16(32)2-4-18(23)26/h1-6,9-10,13-14,20-21,36-39H,7-8,11-12,33-35H2 |
| InChI Key | KJQYELPBSPDCOH-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H30Br2N6O |
| Molecular Weight | 650.40 g/mol |
| Exact Mass | 650.08274 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 6.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| CHEMBL515214 |
![2D Structure of 2,4-bis[2-amino-1-(6-bromo-1H-indol-3-yl)ethyl]-3-(2-aminoethyl)-1H-indol-5-ol](https://plantaedb.com/storage/docs/compounds/2023/11/-gelliusine-c.jpg "2D Structure of 2,4-bis[2-amino-1-(6-bromo-1H-indol-3-yl)ethyl]-3-(2-aminoethyl)-1H-indol-5-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | - | 0.8561 | 85.61% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Nucleus | 0.4967 | 49.67% |
| OATP2B1 inhibitior | - | 0.7147 | 71.47% |
| OATP1B1 inhibitior | + | 0.8613 | 86.13% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8837 | 88.37% |
| P-glycoprotein inhibitior | + | 0.8307 | 83.07% |
| P-glycoprotein substrate | - | 0.5696 | 56.96% |
| CYP3A4 substrate | + | 0.5238 | 52.38% |
| 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 | + | 0.7673 | 76.73% |
| CYP inhibitory promiscuity | + | 0.8659 | 86.59% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5922 | 59.22% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9357 | 93.57% |
| Skin irritation | - | 0.7244 | 72.44% |
| Skin corrosion | - | 0.9057 | 90.57% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8492 | 84.92% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5041 | 50.41% |
| skin sensitisation | - | 0.8336 | 83.36% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.9726 | 97.26% |
| Acute Oral Toxicity (c) | III | 0.5015 | 50.15% |
| Estrogen receptor binding | + | 0.8396 | 83.96% |
| Androgen receptor binding | + | 0.7695 | 76.95% |
| Thyroid receptor binding | + | 0.7293 | 72.93% |
| Glucocorticoid receptor binding | + | 0.7929 | 79.29% |
| Aromatase binding | + | 0.7415 | 74.15% |
| PPAR gamma | + | 0.7037 | 70.37% |
| Honey bee toxicity | - | 0.8517 | 85.17% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| 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 | 99.60% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.09% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.64% | 91.49% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 93.65% | 97.23% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 93.50% | 89.62% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 93.25% | 95.56% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 93.18% | 93.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.83% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.99% | 99.15% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.24% | 91.71% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 91.06% | 91.38% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.44% | 93.18% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.36% | 95.56% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 89.96% | 96.11% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 88.32% | 91.79% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.67% | 94.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.06% | 98.75% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 85.81% | 82.86% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.90% | 83.10% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.69% | 94.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.38% | 97.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.16% | 98.95% |
| CHEMBL2973 | O75116 | Rho-associated protein kinase 2 | 82.04% | 96.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.45% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10055034 |
| LOTUS | LTS0228419 |
| wikiData | Q105141923 |