Methyl (2r,7r,8s)-8-bromo-4-hydroxy-7-methyl-1-oxo-6-(5,6,7-trimethoxy1H-indole-2-carbonyl)-3,7,8,9-tetrahydro-2H-pyrido[3,2-e]indole-2-carboxylate
| Internal ID | f47675eb-bef2-4bfc-8142-4fb1b3b3ec3c |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines |
| IUPAC Name | methyl (2R,7R,8S)-8-bromo-4-hydroxy-7-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydro-2H-pyrrolo[3,2-f]quinoline-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H26BrN3O8/c1-10-13(27)8-12-15(9-16(31)20-18(12)22(32)21(29-20)26(34)38-5)30(10)25(33)14-6-11-7-17(35-2)23(36-3)24(37-4)19(11)28-14/h6-7,9-10,13,21,28-29,31H,8H2,1-5H3/t10-,13+,21-/m1/s1 |
| InChI Key | WKGSUNULPYYBNC-JGMWFTNYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H26BrN3O8 |
| Molecular Weight | 588.40 g/mol |
| Exact Mass | 587.09033 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.40 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| Methyl (2r,7r,8s)-8-bromo-4-hydroxy-7-methyl-1-oxo-6-(5,6,7-trimethoxy1H-indole-2-carbonyl)-3,7,8,9-tetrahydro-2H-pyrido[3,2-e]indole-2-carboxylate |
![2D Structure of Methyl (2r,7r,8s)-8-bromo-4-hydroxy-7-methyl-1-oxo-6-(5,6,7-trimethoxy1H-indole-2-carbonyl)-3,7,8,9-tetrahydro-2H-pyrido[3,2-e]indole-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/35fb5630-8559-11ee-8e9f-b3060480ec33.jpg "2D Structure of Methyl (2r,7r,8s)-8-bromo-4-hydroxy-7-methyl-1-oxo-6-(5,6,7-trimethoxy1H-indole-2-carbonyl)-3,7,8,9-tetrahydro-2H-pyrido[3,2-e]indole-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6809 | 68.09% |
| Caco-2 | - | 0.7657 | 76.57% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4238 | 42.38% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.8731 | 87.31% |
| OATP1B3 inhibitior | + | 0.9291 | 92.91% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9544 | 95.44% |
| BSEP inhibitior | + | 0.8663 | 86.63% |
| P-glycoprotein inhibitior | + | 0.7304 | 73.04% |
| P-glycoprotein substrate | + | 0.6183 | 61.83% |
| CYP3A4 substrate | + | 0.6522 | 65.22% |
| CYP2C9 substrate | + | 0.6117 | 61.17% |
| CYP2D6 substrate | - | 0.8157 | 81.57% |
| CYP3A4 inhibition | - | 0.9316 | 93.16% |
| CYP2C9 inhibition | - | 0.8364 | 83.64% |
| CYP2C19 inhibition | - | 0.8532 | 85.32% |
| CYP2D6 inhibition | - | 0.8949 | 89.49% |
| CYP1A2 inhibition | - | 0.6526 | 65.26% |
| CYP2C8 inhibition | + | 0.5756 | 57.56% |
| CYP inhibitory promiscuity | - | 0.6482 | 64.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8168 | 81.68% |
| Carcinogenicity (trinary) | Non-required | 0.4172 | 41.72% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9312 | 93.12% |
| Skin irritation | - | 0.8162 | 81.62% |
| Skin corrosion | - | 0.9447 | 94.47% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4252 | 42.52% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6676 | 66.76% |
| skin sensitisation | - | 0.9064 | 90.64% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7970 | 79.70% |
| Acute Oral Toxicity (c) | III | 0.6321 | 63.21% |
| Estrogen receptor binding | + | 0.7437 | 74.37% |
| Androgen receptor binding | + | 0.6694 | 66.94% |
| Thyroid receptor binding | + | 0.5280 | 52.80% |
| Glucocorticoid receptor binding | + | 0.7341 | 73.41% |
| Aromatase binding | + | 0.6452 | 64.52% |
| PPAR gamma | + | 0.5929 | 59.29% |
| Honey bee toxicity | - | 0.8515 | 85.15% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9558 | 95.58% |
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 | 98.48% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.64% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.83% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.39% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.56% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.28% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.88% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.78% | 95.56% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 92.19% | 91.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.92% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.39% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.17% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.95% | 91.19% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.84% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.25% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.48% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.41% | 93.03% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.25% | 91.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.12% | 92.94% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.70% | 85.00% |
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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| PubChem | 130156 |
| LOTUS | LTS0023352 |
| wikiData | Q82899002 |