methyl (E)-4-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-enoate
| Internal ID | 169dea14-9f1b-4b5f-8d46-b57b397dea59 |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | methyl (E)-4-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H22N2O2/c1-12(15(20)21-3)8-9-17-10-11-19(2)16(17)18-14-7-5-4-6-13(14)17/h4-8,16,18H,9-11H2,1-3H3/b12-8+/t16-,17-/m0/s1 |
| InChI Key | IENBNBOKQXSCQE-MVIRQZGPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H22N2O2 |
| Molecular Weight | 286.37 g/mol |
| Exact Mass | 286.168127949 g/mol |
| Topological Polar Surface Area (TPSA) | 41.60 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of methyl (E)-4-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-e-4-3as8bs-3-methyl-123a4-tetrahydropyrrolo23-bindol-8b-yl-2-methylbut-2-enoate.jpg "2D Structure of methyl (E)-4-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.9091 | 90.91% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4373 | 43.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9157 | 91.57% |
| OATP1B3 inhibitior | + | 0.9347 | 93.47% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.6156 | 61.56% |
| P-glycoprotein inhibitior | - | 0.7666 | 76.66% |
| P-glycoprotein substrate | + | 0.6378 | 63.78% |
| CYP3A4 substrate | + | 0.6397 | 63.97% |
| CYP2C9 substrate | + | 0.5862 | 58.62% |
| CYP2D6 substrate | - | 0.8702 | 87.02% |
| CYP3A4 inhibition | - | 0.8969 | 89.69% |
| CYP2C9 inhibition | - | 0.7156 | 71.56% |
| CYP2C19 inhibition | - | 0.7627 | 76.27% |
| CYP2D6 inhibition | + | 0.5115 | 51.15% |
| CYP1A2 inhibition | - | 0.5889 | 58.89% |
| CYP2C8 inhibition | - | 0.8251 | 82.51% |
| CYP inhibitory promiscuity | - | 0.7092 | 70.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6552 | 65.52% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9954 | 99.54% |
| Skin irritation | - | 0.7564 | 75.64% |
| Skin corrosion | - | 0.9012 | 90.12% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7775 | 77.75% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| skin sensitisation | - | 0.8318 | 83.18% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6027 | 60.27% |
| Acute Oral Toxicity (c) | III | 0.5075 | 50.75% |
| Estrogen receptor binding | - | 0.5664 | 56.64% |
| Androgen receptor binding | - | 0.5241 | 52.41% |
| Thyroid receptor binding | + | 0.6221 | 62.21% |
| Glucocorticoid receptor binding | - | 0.6902 | 69.02% |
| Aromatase binding | - | 0.5843 | 58.43% |
| PPAR gamma | - | 0.4915 | 49.15% |
| Honey bee toxicity | - | 0.9108 | 91.08% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9825 | 98.25% |
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 | 99.17% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 96.07% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.00% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.25% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.58% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.06% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.29% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 87.32% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.74% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.29% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.83% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.77% | 93.03% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.09% | 93.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.73% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.02% | 91.07% |
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 | 101173192 |
| LOTUS | LTS0238612 |
| wikiData | Q105111865 |