[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate;sulfuric acid
| Internal ID | 8dfc26a9-beee-4539-8542-63c9860fd481 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate;sulfuric acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H21N3O2.H2O4S/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;1-5(2,3)4/h5-6,9,13H,7-8H2,1-4H3,(H,16,19);(H2,1,2,3,4)/t13?,15-;/m0./s1 |
| InChI Key | LLIODTIILSCNOH-LDCKTULKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H23N3O6S |
| Molecular Weight | 373.40 g/mol |
| Exact Mass | 373.13075664 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 1.12 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| MLS000758201 |
| MLS001424124 |
| HMS2051B14 |
| HMS2232P24 |
| HMS3371P06 |
| HMS3393B14 |
| CCG-101031 |
| NC00281 |
| PD002914 |
![2D Structure of [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate;sulfuric acid](https://plantaedb.com/storage/docs/compounds/2023/07/8bs-348b-trimethyl-23a-dihydro-1h-pyrrolo23-bindol-7-yl-n-methylcarbamatesulfuric-acid.jpg "2D Structure of [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate;sulfuric acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8794 | 87.94% |
| Caco-2 | + | 0.8084 | 80.84% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Lysosomes | 0.4611 | 46.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9446 | 94.46% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8809 | 88.09% |
| P-glycoprotein inhibitior | - | 0.8376 | 83.76% |
| P-glycoprotein substrate | - | 0.5362 | 53.62% |
| CYP3A4 substrate | + | 0.6777 | 67.77% |
| CYP2C9 substrate | - | 0.6124 | 61.24% |
| CYP2D6 substrate | - | 0.7678 | 76.78% |
| CYP3A4 inhibition | - | 0.9391 | 93.91% |
| CYP2C9 inhibition | - | 0.7265 | 72.65% |
| CYP2C19 inhibition | - | 0.7252 | 72.52% |
| CYP2D6 inhibition | - | 0.8024 | 80.24% |
| CYP1A2 inhibition | - | 0.7090 | 70.90% |
| CYP2C8 inhibition | - | 0.8406 | 84.06% |
| CYP inhibitory promiscuity | - | 0.9368 | 93.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5465 | 54.65% |
| Carcinogenicity (trinary) | Non-required | 0.6195 | 61.95% |
| Eye corrosion | - | 0.9750 | 97.50% |
| Eye irritation | - | 0.9964 | 99.64% |
| Skin irritation | - | 0.7583 | 75.83% |
| Skin corrosion | - | 0.9108 | 91.08% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5411 | 54.11% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.8750 | 87.50% |
| skin sensitisation | - | 0.8322 | 83.22% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6944 | 69.44% |
| Acute Oral Toxicity (c) | III | 0.5530 | 55.30% |
| Estrogen receptor binding | + | 0.5403 | 54.03% |
| Androgen receptor binding | + | 0.7067 | 70.67% |
| Thyroid receptor binding | + | 0.6544 | 65.44% |
| Glucocorticoid receptor binding | - | 0.4660 | 46.60% |
| Aromatase binding | + | 0.7379 | 73.79% |
| PPAR gamma | + | 0.6160 | 61.60% |
| Honey bee toxicity | + | 0.7035 | 70.35% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9680 | 96.80% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1947 | P10828 | Thyroid hormone receptor beta-1 |
0.2 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.41% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.33% | 94.45% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 95.22% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.84% | 95.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 93.43% | 91.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.97% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.81% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.95% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.38% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.62% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.30% | 96.77% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.92% | 90.71% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 84.75% | 96.31% |
| CHEMBL5028 | O14672 | ADAM10 | 83.88% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.01% | 91.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.85% | 94.00% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.20% | 100.00% |
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