(1R)-4-[(2S,4aR,6R,8aS)-2-[(2R,5S)-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-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol
| Internal ID | d2d82fe0-6918-40a8-b0af-1d68217b9bfc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R)-4-[(2S,4aR,6R,8aS)-2-[(2R,5S)-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-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol |
| SMILES (Canonical) | CC1(C(CCC(O1)(C)C2CCC3(C(O2)CCC(O3)C(=C)CCC(C4(CCC(O4)C(C)(C)O)C)O)C)Br)C |
| SMILES (Isomeric) | C[C@@]12CC[C@H](O[C@H]1CC[C@@H](O2)C(=C)CC[C@H]([C@]3(CC[C@@H](O3)C(C)(C)O)C)O)[C@]4(CC[C@@H](C(O4)(C)C)Br)C |
| InChI | InChI=1S/C30H51BrO6/c1-19(9-11-22(32)28(6)17-14-23(36-28)26(2,3)33)20-10-12-24-29(7,35-20)18-15-25(34-24)30(8)16-13-21(31)27(4,5)37-30/h20-25,32-33H,1,9-18H2,2-8H3/t20-,21+,22-,23-,24+,25+,28-,29-,30-/m1/s1 |
| InChI Key | ZAFALSYXVNIPJK-UODHSEOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H51BrO6 |
| Molecular Weight | 587.60 g/mol |
| Exact Mass | 586.28690 g/mol |
| Topological Polar Surface Area (TPSA) | 77.40 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of (1R)-4-[(2S,4aR,6R,8aS)-2-[(2R,5S)-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-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/99b2b4e0-85ba-11ee-9303-69617fec73d2.jpg "2D Structure of (1R)-4-[(2S,4aR,6R,8aS)-2-[(2R,5S)-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-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.60% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.87% | 96.61% |
| CHEMBL233 | P35372 | Mu opioid receptor | 96.16% | 97.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.19% | 96.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 91.19% | 98.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.93% | 98.95% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 88.96% | 95.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.80% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.97% | 97.09% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 85.05% | 92.78% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.51% | 89.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.51% | 97.14% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.82% | 96.21% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.79% | 95.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.72% | 93.04% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.82% | 92.29% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.73% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.58% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.06% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.04% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.78% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.75% | 95.89% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.69% | 94.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.68% | 93.18% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.66% | 89.63% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.48% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.10% | 94.73% |
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.
| There are no matching plants. |
| PubChem | 23426958 |
| LOTUS | LTS0190456 |
| wikiData | Q105369844 |