[8-(4-Bromobutyl)-13-carbamoyloxy-19-(4,4-dibromobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate
| Internal ID | 31ef3de3-5994-421f-b19c-49f85e79c31b |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | [8-(4-bromobutyl)-13-carbamoyloxy-19-(4,4-dibromobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate |
| SMILES (Canonical) | CC1CCCCC(C2=C(C=C(C=C2O)C(C(CCCCC(C3=C(C=C(C1OC(=O)N)C=C3O)O)CCCC(Br)Br)C)OC(=O)N)O)CCCCBr |
| SMILES (Isomeric) | CC1CCCCC(C2=C(C=C(C=C2O)C(C(CCCCC(C3=C(C=C(C1OC(=O)N)C=C3O)O)CCCC(Br)Br)C)OC(=O)N)O)CCCCBr |
| InChI | InChI=1S/C38H55Br3N2O8/c1-22-10-3-5-12-24(14-7-8-17-39)33-28(44)18-26(19-29(33)45)35(50-37(42)48)23(2)11-4-6-13-25(15-9-16-32(40)41)34-30(46)20-27(21-31(34)47)36(22)51-38(43)49/h18-25,32,35-36,44-47H,3-17H2,1-2H3,(H2,42,48)(H2,43,49) |
| InChI Key | CXYLXULFSYHSRC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H55Br3N2O8 |
| Molecular Weight | 907.60 g/mol |
| Exact Mass | 906.14881 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 10.90 |
| There are no found synonyms. |
![2D Structure of [8-(4-Bromobutyl)-13-carbamoyloxy-19-(4,4-dibromobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate](https://plantaedb.com/storage/docs/compounds/2023/11/2a4b5160-86c8-11ee-9e77-7d874b3240da.jpg "2D Structure of [8-(4-Bromobutyl)-13-carbamoyloxy-19-(4,4-dibromobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate")
| 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 | 98.58% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.40% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 96.63% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.90% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.05% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 94.44% | 96.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.60% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.54% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.63% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.43% | 93.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.10% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.98% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.31% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.11% | 95.56% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.00% | 93.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.90% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.96% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.67% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.48% | 89.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.37% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.22% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.21% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815467 |
| LOTUS | LTS0220278 |
| wikiData | Q105103404 |