2-[(2R,5R)-5-[(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate
| Internal ID | a005562b-92b3-4963-86eb-815c2bac4c21 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[(2R,5R)-5-[(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate |
| SMILES (Canonical) | CC(=O)OC(C)(C)C1CCC(O1)(C)C(CCC(C)(C2CCC3C(O2)(CCC(O3)C4(CCC(C(O4)(C)C)Br)C)C)O)O |
| SMILES (Isomeric) | CC(=O)OC(C)(C)[C@H]1CC[C@](O1)(C)[C@@H](CC[C@@](C)(C2CC[C@H]3[C@](O2)(CC[C@H](O3)[C@]4(CCC(C(O4)(C)C)Br)C)C)O)O |
| InChI | InChI=1S/C32H55BrO8/c1-20(34)38-28(4,5)23-14-18-30(7,39-23)22(35)13-16-29(6,36)24-10-11-25-31(8,40-24)19-15-26(37-25)32(9)17-12-21(33)27(2,3)41-32/h21-26,35-36H,10-19H2,1-9H3/t21?,22-,23-,24?,25+,26+,29+,30-,31-,32-/m1/s1 |
| InChI Key | CFIPFJIKZAGWFH-WIOIUIPVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H55BrO8 |
| Molecular Weight | 647.70 g/mol |
| Exact Mass | 646.30803 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of 2-[(2R,5R)-5-[(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ae422a00-8741-11ee-b0d8-55351c3b567c.jpg "2D Structure of 2-[(2R,5R)-5-[(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate")
| 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 | 97.98% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.85% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.29% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.61% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.22% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.78% | 98.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.03% | 89.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.85% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 88.71% | 98.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.03% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.89% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.77% | 91.19% |
| CHEMBL240 | Q12809 | HERG | 87.60% | 89.76% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.84% | 97.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.84% | 89.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.70% | 98.75% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.64% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.41% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.19% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.12% | 85.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.08% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.39% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.30% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.24% | 98.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.16% | 93.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.13% | 99.35% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.26% | 99.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.91% | 89.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.86% | 92.50% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.64% | 85.31% |
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 | 162875858 |
| LOTUS | LTS0118386 |
| wikiData | Q104956616 |