[(E)-2-[[(3aR,4S,6Z,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl]oxycarbonyl]-4-hydroxybut-2-enyl] (3R)-3,4-dihydroxy-2-methylidenebutanoate
Internal ID | 0e47b8f6-e3f9-4652-9c14-64b56de1e33e |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
IUPAC Name | [(E)-2-[[(3aR,4S,6Z,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl]oxycarbonyl]-4-hydroxybut-2-enyl] (3R)-3,4-dihydroxy-2-methylidenebutanoate |
SMILES (Canonical) | CC1=CC2C(C(CC(=CCC1)C)OC(=O)C(=CCO)COC(=O)C(=C)C(CO)O)C(=C)C(=O)O2 |
SMILES (Isomeric) | C/C/1=C\[C@@H]2[C@@H]([C@H](C/C(=C\CC1)/C)OC(=O)/C(=C/CO)/COC(=O)C(=C)[C@H](CO)O)C(=C)C(=O)O2 |
InChI | InChI=1S/C25H32O9/c1-14-6-5-7-15(2)11-21(22-17(4)24(30)33-20(22)10-14)34-25(31)18(8-9-26)13-32-23(29)16(3)19(28)12-27/h7-8,10,19-22,26-28H,3-6,9,11-13H2,1-2H3/b14-10+,15-7-,18-8+/t19-,20+,21-,22-/m0/s1 |
InChI Key | YOGPJYWETDSFNM-MNQKJTCUSA-N |
Popularity | 0 references in papers |
Molecular Formula | C25H32O9 |
Molecular Weight | 476.50 g/mol |
Exact Mass | 476.20463259 g/mol |
Topological Polar Surface Area (TPSA) | 140.00 Ų |
XlogP | 0.80 |
There are no found synonyms. |
![2D Structure of [(E)-2-[[(3aR,4S,6Z,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl]oxycarbonyl]-4-hydroxybut-2-enyl] (3R)-3,4-dihydroxy-2-methylidenebutanoate 2D Structure of [(E)-2-[[(3aR,4S,6Z,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl]oxycarbonyl]-4-hydroxybut-2-enyl] (3R)-3,4-dihydroxy-2-methylidenebutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/efb0ecb0-8773-11ee-8189-970f67e43943.jpg)
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 | 98.10% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.55% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.37% | 94.45% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.20% | 95.56% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.36% | 83.82% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.65% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 90.37% | 98.95% |
CHEMBL3401 | O75469 | Pregnane X receptor | 88.93% | 94.73% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.51% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.35% | 96.09% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.44% | 95.50% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.50% | 96.47% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.29% | 99.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.13% | 89.00% |
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.
Pericome caudata |
PubChem | 162973270 |
LOTUS | LTS0185543 |
wikiData | Q105351308 |