Flustramine O
| Internal ID | 27e147cc-dea3-4fc7-8e95-1402c9fc14aa |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (3aR,8bR)-4-[[(3aR,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-yl]methyl]-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H42Br2N4/c1-9-30(3,4)32-15-17-36(7)28(32)38(26-19-22(34)11-13-24(26)32)21-39-27-20-23(35)12-14-25(27)33(31(5,6)10-2)16-18-37(8)29(33)39/h9-14,19-20,28-29H,1-2,15-18,21H2,3-8H3/t28-,29-,32-,33-/m1/s1 |
| InChI Key | YBRPFYGCUNUSTC-HDFRUCAHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H42Br2N4 |
| Molecular Weight | 654.50 g/mol |
| Exact Mass | 654.17557 g/mol |
| Topological Polar Surface Area (TPSA) | 13.00 Ų |
| XlogP | 9.60 |
| Atomic LogP (AlogP) | 7.73 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| CHEMBL1077440 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9771 | 97.71% |
| Caco-2 | - | 0.7647 | 76.47% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.3690 | 36.90% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.8991 | 89.91% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9612 | 96.12% |
| P-glycoprotein inhibitior | + | 0.8295 | 82.95% |
| P-glycoprotein substrate | - | 0.6254 | 62.54% |
| CYP3A4 substrate | + | 0.5955 | 59.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7040 | 70.40% |
| CYP3A4 inhibition | - | 0.8435 | 84.35% |
| CYP2C9 inhibition | - | 0.8263 | 82.63% |
| CYP2C19 inhibition | - | 0.6452 | 64.52% |
| CYP2D6 inhibition | + | 0.5298 | 52.98% |
| CYP1A2 inhibition | - | 0.5437 | 54.37% |
| CYP2C8 inhibition | - | 0.7335 | 73.35% |
| CYP inhibitory promiscuity | + | 0.5647 | 56.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8813 | 88.13% |
| Carcinogenicity (trinary) | Non-required | 0.6172 | 61.72% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.8932 | 89.32% |
| Skin irritation | - | 0.7480 | 74.80% |
| Skin corrosion | - | 0.8850 | 88.50% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9080 | 90.80% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7999 | 79.99% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8836 | 88.36% |
| Acute Oral Toxicity (c) | III | 0.6450 | 64.50% |
| Estrogen receptor binding | + | 0.7390 | 73.90% |
| Androgen receptor binding | + | 0.7640 | 76.40% |
| Thyroid receptor binding | + | 0.7092 | 70.92% |
| Glucocorticoid receptor binding | + | 0.6480 | 64.80% |
| Aromatase binding | + | 0.6736 | 67.36% |
| PPAR gamma | + | 0.5973 | 59.73% |
| Honey bee toxicity | - | 0.8290 | 82.90% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.77% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.69% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 97.45% | 93.40% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.45% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.24% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.01% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.12% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 89.06% | 90.24% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.04% | 89.62% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.96% | 95.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.86% | 90.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 87.47% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.36% | 91.03% |
| CHEMBL238 | Q01959 | Dopamine transporter | 85.31% | 95.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.58% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.49% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.80% | 94.45% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 82.75% | 96.42% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.19% | 93.04% |
| CHEMBL2487 | P05067 | Beta amyloid A4 protein | 80.04% | 96.74% |
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 | 44557778 |
| LOTUS | LTS0189009 |
| wikiData | Q105346012 |