Flustramine F
| Internal ID | 91130885-c802-40f0-a328-15c51983b3fc |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 1-[(3aR,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-yl]ethanone |
| SMILES (Canonical) | CC(=O)N1C2C(CCN2C)(C3=C1C=C(C=C3)Br)C(C)(C)C=C |
| SMILES (Isomeric) | CC(=O)N1[C@@H]2[C@@](CCN2C)(C3=C1C=C(C=C3)Br)C(C)(C)C=C |
| InChI | InChI=1S/C18H23BrN2O/c1-6-17(3,4)18-9-10-20(5)16(18)21(12(2)22)15-11-13(19)7-8-14(15)18/h6-8,11,16H,1,9-10H2,2-5H3/t16-,18-/m1/s1 |
| InChI Key | FDLDLVGSFPJRLS-SJLPKXTDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H23BrN2O |
| Molecular Weight | 363.30 g/mol |
| Exact Mass | 362.09938 g/mol |
| Topological Polar Surface Area (TPSA) | 23.60 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.93 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 1-((3aR,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo(2,3-b)indol-4-yl)ethanone |
| 1-[(3aR,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-yl]ethanone |
| RefChem:141059 |
| 1187956-19-9 |
| CHEMBL1079215 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | + | 0.6869 | 68.69% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4284 | 42.84% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.9075 | 90.75% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 0.8631 | 86.31% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8299 | 82.99% |
| P-glycoprotein inhibitior | - | 0.8680 | 86.80% |
| P-glycoprotein substrate | - | 0.6674 | 66.74% |
| CYP3A4 substrate | + | 0.6291 | 62.91% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.8259 | 82.59% |
| CYP3A4 inhibition | - | 0.7914 | 79.14% |
| CYP2C9 inhibition | - | 0.7384 | 73.84% |
| CYP2C19 inhibition | - | 0.5463 | 54.63% |
| CYP2D6 inhibition | - | 0.7267 | 72.67% |
| CYP1A2 inhibition | + | 0.5568 | 55.68% |
| CYP2C8 inhibition | - | 0.7743 | 77.43% |
| CYP inhibitory promiscuity | - | 0.6822 | 68.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7835 | 78.35% |
| Carcinogenicity (trinary) | Non-required | 0.6158 | 61.58% |
| Eye corrosion | - | 0.9776 | 97.76% |
| Eye irritation | - | 0.9338 | 93.38% |
| Skin irritation | - | 0.7466 | 74.66% |
| Skin corrosion | - | 0.8703 | 87.03% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6705 | 67.05% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8107 | 81.07% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8819 | 88.19% |
| Acute Oral Toxicity (c) | III | 0.5919 | 59.19% |
| Estrogen receptor binding | + | 0.7628 | 76.28% |
| Androgen receptor binding | + | 0.6881 | 68.81% |
| Thyroid receptor binding | + | 0.7498 | 74.98% |
| Glucocorticoid receptor binding | + | 0.7668 | 76.68% |
| Aromatase binding | + | 0.6283 | 62.83% |
| PPAR gamma | + | 0.7130 | 71.30% |
| Honey bee toxicity | - | 0.8479 | 84.79% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5252 | 52.52% |
| Fish aquatic toxicity | + | 0.9398 | 93.98% |
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 | 98.02% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.95% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.95% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.40% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 92.26% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.91% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.64% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.15% | 90.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.68% | 93.04% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.42% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.82% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.61% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.19% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.89% | 93.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.86% | 91.03% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.72% | 90.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.47% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.17% | 100.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.90% | 95.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.78% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.46% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 80.24% | 97.50% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.14% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44557710 |
| LOTUS | LTS0206882 |
| wikiData | Q104993634 |