dihydroflustramine C
| Internal ID | 2bb83edf-9b11-44f7-beca-9031629688c9 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (3aS,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H21BrN2/c1-5-15(2,3)16-8-9-19(4)14(16)18-13-10-11(17)6-7-12(13)16/h5-7,10,14,18H,1,8-9H2,2-4H3/t14-,16+/m0/s1 |
| InChI Key | ZDNNGMSLBLTTQH-GOEBONIOSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C16H21BrN2 |
| Molecular Weight | 321.25 g/mol |
| Exact Mass | 320.08881 g/mol |
| Topological Polar Surface Area (TPSA) | 15.30 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 93930-02-0 |
| CHEMBL501483 |
| DTXSID30917031 |
| 6-Bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole |
| (3aR,8aS)-6-Bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole |
| (3aS,8bR)-6-Bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-1,2,3a,4-tetrahydropyrrolo(2,3-b)indole. |
| InChI=1/C16H21BrN2/c1-5-15(2,3)16-8-9-19(4)14(16)18-13-10-11(17)6-7-12(13)16/h5-7,10,14,18H,1,8-9H2,2-4H3/t14-,16+/m0/s |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | + | 0.7383 | 73.83% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.7311 | 73.11% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.8946 | 89.46% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8998 | 89.98% |
| P-glycoprotein inhibitior | - | 0.9428 | 94.28% |
| P-glycoprotein substrate | - | 0.5446 | 54.46% |
| CYP3A4 substrate | + | 0.6134 | 61.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7040 | 70.40% |
| CYP3A4 inhibition | - | 0.7761 | 77.61% |
| CYP2C9 inhibition | - | 0.7962 | 79.62% |
| CYP2C19 inhibition | - | 0.6788 | 67.88% |
| CYP2D6 inhibition | - | 0.7172 | 71.72% |
| CYP1A2 inhibition | - | 0.5280 | 52.80% |
| CYP2C8 inhibition | - | 0.8206 | 82.06% |
| CYP inhibitory promiscuity | - | 0.6484 | 64.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8535 | 85.35% |
| Carcinogenicity (trinary) | Non-required | 0.6283 | 62.83% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | - | 0.9268 | 92.68% |
| Skin irritation | - | 0.7201 | 72.01% |
| Skin corrosion | - | 0.8422 | 84.22% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7007 | 70.07% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7984 | 79.84% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8586 | 85.86% |
| Acute Oral Toxicity (c) | III | 0.5585 | 55.85% |
| Estrogen receptor binding | + | 0.6014 | 60.14% |
| Androgen receptor binding | + | 0.7057 | 70.57% |
| Thyroid receptor binding | + | 0.7937 | 79.37% |
| Glucocorticoid receptor binding | + | 0.5420 | 54.20% |
| Aromatase binding | + | 0.5524 | 55.24% |
| PPAR gamma | + | 0.6457 | 64.57% |
| Honey bee toxicity | - | 0.8707 | 87.07% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9809 | 98.09% |
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 | 99.20% | 89.76% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 98.25% | 93.40% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.10% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.07% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.65% | 95.56% |
| CHEMBL238 | Q01959 | Dopamine transporter | 92.35% | 95.88% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 91.47% | 91.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.65% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.02% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.84% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.49% | 94.45% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 88.99% | 90.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.15% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.19% | 89.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.72% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.27% | 94.75% |
| CHEMBL2487 | P05067 | Beta amyloid A4 protein | 85.43% | 96.74% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.26% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.21% | 93.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.59% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.17% | 100.00% |
| CHEMBL1938212 | Q9UPP1 | Histone lysine demethylase PHF8 | 82.16% | 98.33% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.25% | 96.39% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.20% | 98.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 185307 |
| LOTUS | LTS0181805 |
| wikiData | Q82888434 |