(1S,6beta)-1beta-Methyl-3beta,5beta-diacetoxy-4-[1-methylene-2-(angeloyloxy)-5-methyl-4-hexenyl]-7-oxabicyclo[4.1.0]heptane-2-one
| Internal ID | f2150109-82e2-4f0b-8fa9-246b6c1bd883 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [2-[(1S,2R,4S,6S)-2,4-diacetyloxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC(CC=C(C)C)C(=C)C1C(C2C(O2)(C(=O)C1OC(=O)C)C)OC(=O)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)OC(CC=C(C)C)C(=C)C1[C@H]([C@H]2[C@](O2)(C(=O)[C@H]1OC(=O)C)C)OC(=O)C |
| InChI | InChI=1S/C24H32O8/c1-9-13(4)23(28)31-17(11-10-12(2)3)14(5)18-19(29-15(6)25)21(27)24(8)22(32-24)20(18)30-16(7)26/h9-10,17-20,22H,5,11H2,1-4,6-8H3/b13-9-/t17?,18?,19-,20+,22-,24+/m0/s1 |
| InChI Key | ZCWNIRCWJUACBO-WQBDFGMASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H32O8 |
| Molecular Weight | 448.50 g/mol |
| Exact Mass | 448.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 3.70 |
| DTXSID701101086 |
| (1S,6beta)-1beta-Methyl-3beta,5beta-diacetoxy-4-[1-methylene-2-(angeloyloxy)-5-methyl-4-hexenyl]-7-oxabicyclo[4.1.0]heptane-2-one |
| 246024-91-9 |
| D-allo-4-Inosose, 5,6-anhydro-2-deoxy-5-C-methyl-2-[5-methyl-1-methylene-2-[[(2Z)-2-methyl-2-oxo-2-butenyl]oxy]-4-hexenyl]-, diacetate, (2xi)- |
![2D Structure of (1S,6beta)-1beta-Methyl-3beta,5beta-diacetoxy-4-[1-methylene-2-(angeloyloxy)-5-methyl-4-hexenyl]-7-oxabicyclo[4.1.0]heptane-2-one](https://plantaedb.com/storage/docs/compounds/2023/07/6a857600-26e8-11ee-96a5-b14d1565c831.jpg "2D Structure of (1S,6beta)-1beta-Methyl-3beta,5beta-diacetoxy-4-[1-methylene-2-(angeloyloxy)-5-methyl-4-hexenyl]-7-oxabicyclo[4.1.0]heptane-2-one")
| 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 | 97.34% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.13% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.19% | 98.95% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.04% | 83.57% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.19% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.32% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.81% | 95.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.62% | 91.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.06% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.66% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.62% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.18% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.06% | 94.73% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.85% | 97.28% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.54% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.23% | 89.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.55% | 89.67% |
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.
| Tussilago farfara |
| PubChem | 10527460 |
| NPASS | NPC474716 |
| ChEMBL | CHEMBL480078 |
| LOTUS | LTS0017182 |
| wikiData | Q105371765 |