[(2R,3R,4S,5S,6R)-2-[[(3aS,6E,10Z,11aR)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate
Internal ID | 06269239-a47b-4a9c-91b0-56ef6246a274 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
IUPAC Name | [(2R,3R,4S,5S,6R)-2-[[(3aS,6E,10Z,11aR)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate |
SMILES (Canonical) | C=C1C2CCC(=CCCC(=CC2OC1=O)COC3C(C(C(C(O3)CO)O)O)OC(=O)CC4=CC=C(C=C4)O)C=O |
SMILES (Isomeric) | C=C1[C@@H]2CC/C(=C\CC/C(=C/[C@H]2OC1=O)/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)CC4=CC=C(C=C4)O)/C=O |
InChI | InChI=1S/C29H34O11/c1-16-21-10-7-18(13-30)3-2-4-19(11-22(21)38-28(16)36)15-37-29-27(26(35)25(34)23(14-31)39-29)40-24(33)12-17-5-8-20(32)9-6-17/h3,5-6,8-9,11,13,21-23,25-27,29,31-32,34-35H,1-2,4,7,10,12,14-15H2/b18-3+,19-11-/t21-,22+,23+,25+,26-,27+,29+/m0/s1 |
InChI Key | HSJGWYWRALHJJB-YUZIGHDSSA-N |
Popularity | 0 references in papers |
Molecular Formula | C29H34O11 |
Molecular Weight | 558.60 g/mol |
Exact Mass | 558.21011190 g/mol |
Topological Polar Surface Area (TPSA) | 169.00 Ų |
XlogP | 1.10 |
There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5S,6R)-2-[[(3aS,6E,10Z,11aR)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate 2D Structure of [(2R,3R,4S,5S,6R)-2-[[(3aS,6E,10Z,11aR)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b8cafa40-8569-11ee-8c75-1dcc8b3d42d5.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 | 98.34% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.41% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 94.66% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.00% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.78% | 97.09% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 91.96% | 91.49% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.60% | 96.09% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.49% | 95.89% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.99% | 99.17% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 88.15% | 97.33% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.32% | 95.89% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.62% | 95.50% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 85.60% | 95.93% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.33% | 95.83% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.59% | 92.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.36% | 89.00% |
CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.62% | 85.00% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.56% | 93.00% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.42% | 94.23% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.01% | 86.92% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.83% | 91.71% |
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.
Ixeris tamagawaensis |
PubChem | 163185056 |
LOTUS | LTS0116533 |
wikiData | Q105342763 |