(-)-7-Bromohomotrypargine
| Internal ID | 294d0fbe-2563-44b4-9f22-491057d3237b |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 2-[4-[(1S)-7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]butyl]guanidine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22BrN5/c17-10-4-5-11-12-6-8-20-13(15(12)22-14(11)9-10)3-1-2-7-21-16(18)19/h4-5,9,13,20,22H,1-3,6-8H2,(H4,18,19,21)/t13-/m0/s1 |
| InChI Key | ZBVLEAONAQYZND-ZDUSSCGKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H22BrN5 |
| Molecular Weight | 364.28 g/mol |
| Exact Mass | 363.10586 g/mol |
| Topological Polar Surface Area (TPSA) | 92.20 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.56 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| CHEBI:69416 |
| Q27137759 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9733 | 97.33% |
| Caco-2 | + | 0.6358 | 63.58% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Nucleus | 0.3735 | 37.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8893 | 88.93% |
| OATP1B3 inhibitior | + | 0.9436 | 94.36% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.6670 | 66.70% |
| P-glycoprotein inhibitior | - | 0.6851 | 68.51% |
| P-glycoprotein substrate | + | 0.5713 | 57.13% |
| CYP3A4 substrate | + | 0.5336 | 53.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.5000 | 50.00% |
| CYP3A4 inhibition | + | 0.5179 | 51.79% |
| CYP2C9 inhibition | - | 0.8759 | 87.59% |
| CYP2C19 inhibition | - | 0.8806 | 88.06% |
| CYP2D6 inhibition | - | 0.6680 | 66.80% |
| CYP1A2 inhibition | - | 0.7811 | 78.11% |
| CYP2C8 inhibition | + | 0.5298 | 52.98% |
| CYP inhibitory promiscuity | - | 0.8905 | 89.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6330 | 63.30% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9881 | 98.81% |
| Skin irritation | - | 0.7389 | 73.89% |
| Skin corrosion | - | 0.9036 | 90.36% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7886 | 78.86% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8245 | 82.45% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.9120 | 91.20% |
| Acute Oral Toxicity (c) | III | 0.5274 | 52.74% |
| Estrogen receptor binding | + | 0.5990 | 59.90% |
| Androgen receptor binding | + | 0.7015 | 70.15% |
| Thyroid receptor binding | + | 0.7354 | 73.54% |
| Glucocorticoid receptor binding | - | 0.5146 | 51.46% |
| Aromatase binding | + | 0.5685 | 56.85% |
| PPAR gamma | + | 0.7710 | 77.10% |
| Honey bee toxicity | - | 0.8942 | 89.42% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7195 | 71.95% |
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 | 99.40% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.88% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.99% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.74% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.65% | 91.49% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 95.46% | 96.11% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 93.34% | 93.24% |
| CHEMBL240 | Q12809 | HERG | 93.30% | 89.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.91% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.46% | 92.94% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.65% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.34% | 98.75% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 87.41% | 94.01% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.27% | 95.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.24% | 97.23% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.49% | 97.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.87% | 89.62% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.75% | 93.18% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.57% | 99.17% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 82.23% | 90.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.44% | 98.59% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.58% | 100.00% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 80.55% | 97.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54671554 |
| LOTUS | LTS0033284 |
| wikiData | Q27137759 |