(Z,1R)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-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-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-3-en-1-ol
| Internal ID | 6d9596de-52c8-406e-b1bc-8250fc3d715b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (Z,1R)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-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-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-3-en-1-ol |
| SMILES (Canonical) | CC(=CCC(C1(CCC(O1)C(C)(C)O)C)O)C2CCC3C(O2)(CCC(O3)C4(CCC(C(O4)(C)C)Br)C)C |
| SMILES (Isomeric) | C/C(=C/C[C@H]([C@@]1(CC[C@@H](O1)C(C)(C)O)C)O)/[C@H]2CC[C@@H]3[C@@](O2)(CC[C@@H](O3)[C@@]4(CC[C@H](C(O4)(C)C)Br)C)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/h9,20-25,32-33H,10-18H2,1-8H3/b19-9-/t20-,21-,22-,23-,24-,25-,28+,29+,30+/m1/s1 |
| InChI Key | JJTXYVOUNQSSNW-LJOVNNAQSA-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 | 4.70 |
| There are no found synonyms. |
![2D Structure of (Z,1R)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-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-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-3-en-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/cbd74110-85c5-11ee-ae30-ff86859b6606.jpg "2D Structure of (Z,1R)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-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-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-3-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 | 96.36% | 97.25% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 95.52% | 95.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.36% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.01% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.72% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.93% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.75% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 90.19% | 89.76% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.63% | 89.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.88% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.42% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.09% | 94.73% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.06% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.90% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.85% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.73% | 96.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.18% | 92.29% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.90% | 97.14% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.72% | 97.93% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.74% | 92.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.63% | 93.04% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.53% | 90.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.28% | 95.50% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.49% | 98.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.36% | 100.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.20% | 97.36% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.17% | 89.34% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.05% | 96.43% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.43% | 92.95% |
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 | 21601931 |
| LOTUS | LTS0122354 |
| wikiData | Q105129919 |