(3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl)oxycarbonyl-methylazanium;2-carboxyphenolate
| Internal ID | ec65aa27-3af7-4131-bfe0-bc149547206d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl)oxycarbonyl-methylazanium;2-carboxyphenolate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H21N3O2.C7H6O3/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;8-6-4-2-1-3-5(6)7(9)10/h5-6,9,13H,7-8H2,1-4H3,(H,16,19);1-4,8H,(H,9,10) |
| InChI Key | HZOTZTANVBDFOF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H27N3O5 |
| Molecular Weight | 413.50 g/mol |
| Exact Mass | 413.19507097 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 1.21 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl)oxycarbonyl-methylazanium;2-carboxyphenolate](https://plantaedb.com/storage/docs/compounds/2023/07/a5aa6130-2570-11ee-816a-37b6348b74fa.jpg "2D Structure of (3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl)oxycarbonyl-methylazanium;2-carboxyphenolate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8645 | 86.45% |
| Caco-2 | + | 0.7872 | 78.72% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5212 | 52.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9059 | 90.59% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8098 | 80.98% |
| P-glycoprotein inhibitior | - | 0.7894 | 78.94% |
| P-glycoprotein substrate | - | 0.5703 | 57.03% |
| CYP3A4 substrate | + | 0.6277 | 62.77% |
| CYP2C9 substrate | - | 0.6068 | 60.68% |
| CYP2D6 substrate | - | 0.8821 | 88.21% |
| CYP3A4 inhibition | - | 0.9397 | 93.97% |
| CYP2C9 inhibition | - | 0.8239 | 82.39% |
| CYP2C19 inhibition | - | 0.7946 | 79.46% |
| CYP2D6 inhibition | - | 0.6911 | 69.11% |
| CYP1A2 inhibition | - | 0.8510 | 85.10% |
| CYP2C8 inhibition | + | 0.4466 | 44.66% |
| CYP inhibitory promiscuity | - | 0.9534 | 95.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5601 | 56.01% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9752 | 97.52% |
| Skin irritation | - | 0.7858 | 78.58% |
| Skin corrosion | - | 0.9287 | 92.87% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7219 | 72.19% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8744 | 87.44% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7391 | 73.91% |
| Acute Oral Toxicity (c) | III | 0.4418 | 44.18% |
| Estrogen receptor binding | + | 0.7392 | 73.92% |
| Androgen receptor binding | + | 0.8039 | 80.39% |
| Thyroid receptor binding | + | 0.6485 | 64.85% |
| Glucocorticoid receptor binding | + | 0.5595 | 55.95% |
| Aromatase binding | + | 0.8633 | 86.33% |
| PPAR gamma | + | 0.7139 | 71.39% |
| Honey bee toxicity | - | 0.7744 | 77.44% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9690 | 96.90% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.70% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.95% | 95.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 95.00% | 95.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.74% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.07% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.30% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.97% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.23% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.48% | 98.75% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.18% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.01% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.53% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 81.83% | 97.50% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.60% | 93.81% |
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