[3-[5-[[6-(4-bromobenzoyl)-2-hydroxy-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(4-bromophenyl)-3-oxoprop-1-enyl] 4-bromobenzoate
| Internal ID | 795a13d2-c4ef-4922-8fb4-a27e6c5d407c |
| Taxonomy | Organoheterocyclic compounds > Piperidines > N-acylpiperidines > N-benzoylpiperidines |
| IUPAC Name | [3-[5-[[6-(4-bromobenzoyl)-2-hydroxy-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(4-bromophenyl)-3-oxoprop-1-enyl] 4-bromobenzoate |
| SMILES (Canonical) | CC1CC2CC3C(CCC(N3C(=O)C4=CC=C(C=C4)Br)CC5CC(CC6C5CCCN6C(=O)C=C(C7=CC=C(C=C7)Br)OC(=O)C8=CC=C(C=C8)Br)C)(C9CC2C(C1)N(C9)C)O |
| SMILES (Isomeric) | CC1CC2CC3C(CCC(N3C(=O)C4=CC=C(C=C4)Br)CC5CC(CC6C5CCCN6C(=O)C=C(C7=CC=C(C=C7)Br)OC(=O)C8=CC=C(C=C8)Br)C)(C9CC2C(C1)N(C9)C)O |
| InChI | InChI=1S/C51H60Br3N3O5/c1-30-22-36-26-47-51(61,37-27-43(36)44(23-30)55(3)29-37)19-18-41(57(47)49(59)33-8-14-39(53)15-9-33)25-35-21-31(2)24-45-42(35)5-4-20-56(45)48(58)28-46(32-6-12-38(52)13-7-32)62-50(60)34-10-16-40(54)17-11-34/h6-17,28,30-31,35-37,41-45,47,61H,4-5,18-27,29H2,1-3H3 |
| InChI Key | UBIUTQWVXNHRTB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H60Br3N3O5 |
| Molecular Weight | 1034.70 g/mol |
| Exact Mass | 1033.20626 g/mol |
| Topological Polar Surface Area (TPSA) | 90.40 Ų |
| XlogP | 11.60 |
| There are no found synonyms. |
![2D Structure of [3-[5-[[6-(4-bromobenzoyl)-2-hydroxy-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(4-bromophenyl)-3-oxoprop-1-enyl] 4-bromobenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/ac73d5c0-853e-11ee-a6f6-678bd61e2618.jpg "2D Structure of [3-[5-[[6-(4-bromobenzoyl)-2-hydroxy-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(4-bromophenyl)-3-oxoprop-1-enyl] 4-bromobenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 98.03% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.89% | 97.25% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.59% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.89% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.88% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.90% | 97.09% |
| CHEMBL240 | Q12809 | HERG | 92.34% | 89.76% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 91.73% | 90.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.58% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.01% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.00% | 91.07% |
| CHEMBL238 | Q01959 | Dopamine transporter | 89.17% | 95.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.03% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.63% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.47% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.01% | 93.56% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 85.16% | 91.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.74% | 93.04% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.74% | 89.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.62% | 96.00% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 84.03% | 100.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.84% | 82.38% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.17% | 93.40% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.65% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.61% | 97.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.45% | 96.43% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.96% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.10% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.92% | 91.19% |
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.
To see more specific details click the taxa you are interested in.
| Huperzia lucidula |
| PubChem | 163040212 |
| LOTUS | LTS0173585 |
| wikiData | Q105269312 |