(2S,5S)-2-[(4aR,6R,8aS)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-2-yl]-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,2,5-triol
| Internal ID | ce0239d1-332c-499d-8351-c639d0dc303e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,5S)-2-[(4aR,6R,8aS)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-2-yl]-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,2,5-triol |
| SMILES (Canonical) | CC1(C(CCC(O1)(C)C2CCC3(C(O2)CC=C(O3)C(CCC(C4(CCC(O4)C(C)(C)O)C)O)(CO)O)C)Br)C |
| SMILES (Isomeric) | C[C@]1(CC[C@H](C(O1)(C)C)Br)[C@H]2CC[C@]3([C@H](O2)CC=C(O3)[C@](CC[C@@H]([C@]4(CC[C@@H](O4)C(C)(C)O)C)O)(CO)O)C |
| InChI | InChI=1S/C30H51BrO8/c1-25(2,34)21-12-15-27(5,37-21)20(33)11-17-30(35,18-32)24-9-8-22-28(6,38-24)16-13-23(36-22)29(7)14-10-19(31)26(3,4)39-29/h9,19-23,32-35H,8,10-18H2,1-7H3/t19-,20+,21-,22-,23-,27-,28+,29+,30+/m1/s1 |
| InChI Key | BTRUPJNJODXUNZ-FXHFSRJKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H51BrO8 |
| Molecular Weight | 619.60 g/mol |
| Exact Mass | 618.27673 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 2.50 |
| BDBM50222937 |
![2D Structure of (2S,5S)-2-[(4aR,6R,8aS)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-2-yl]-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,2,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/ddfbccb0-858c-11ee-9e31-89ac08889f64.jpg "2D Structure of (2S,5S)-2-[(4aR,6R,8aS)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-2-yl]-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,2,5-triol")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.73% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.93% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.66% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.49% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.43% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.30% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.01% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.52% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.35% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.14% | 93.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.09% | 93.04% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.93% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.44% | 95.56% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.68% | 98.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.28% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.15% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.80% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.03% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.86% | 96.43% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.46% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10031803 |
| LOTUS | LTS0061026 |
| wikiData | Q104945816 |