Methyl 4'-[1-[3-(4-hydroxyphenyl)prop-2-enoyloxy]ethyl]-5'-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3a,6,7,7a-tetrahydroindene-1,2'-furan]-4-carboxylate
Internal ID | dfd95bde-e6c2-4e80-b5ac-b3e316e89bd4 |
Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
IUPAC Name | methyl 4'-[1-[3-(4-hydroxyphenyl)prop-2-enoyloxy]ethyl]-5'-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3a,6,7,7a-tetrahydroindene-1,2'-furan]-4-carboxylate |
SMILES (Canonical) | CC(C1=CC2(C=CC3C2C(CC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC1=O)OC(=O)C=CC5=CC=C(C=C5)O |
SMILES (Isomeric) | CC(C1=CC2(C=CC3C2C(CC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC1=O)OC(=O)C=CC5=CC=C(C=C5)O |
InChI | InChI=1S/C31H34O13/c1-15(41-23(34)10-5-16-3-6-17(33)7-4-16)20-13-31(44-29(20)39)12-11-18-19(28(38)40-2)8-9-21(24(18)31)42-30-27(37)26(36)25(35)22(14-32)43-30/h3-8,10-13,15,18,21-22,24-27,30,32-33,35-37H,9,14H2,1-2H3 |
InChI Key | UQODWLOBSWVVSA-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C31H34O13 |
Molecular Weight | 614.60 g/mol |
Exact Mass | 614.19994113 g/mol |
Topological Polar Surface Area (TPSA) | 199.00 Ų |
XlogP | 1.00 |
There are no found synonyms. |
![2D Structure of Methyl 4'-[1-[3-(4-hydroxyphenyl)prop-2-enoyloxy]ethyl]-5'-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3a,6,7,7a-tetrahydroindene-1,2'-furan]-4-carboxylate 2D Structure of Methyl 4'-[1-[3-(4-hydroxyphenyl)prop-2-enoyloxy]ethyl]-5'-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3a,6,7,7a-tetrahydroindene-1,2'-furan]-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/1155ada0-8603-11ee-b1d4-17dc8a234610.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 | 99.78% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 97.98% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.78% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.63% | 94.45% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.25% | 96.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.89% | 90.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.52% | 86.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.39% | 89.00% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 93.09% | 89.67% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.90% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.43% | 95.56% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.37% | 85.14% |
CHEMBL3401 | O75469 | Pregnane X receptor | 90.98% | 94.73% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.32% | 95.89% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.12% | 91.07% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.18% | 95.83% |
CHEMBL4208 | P20618 | Proteasome component C5 | 83.84% | 90.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.18% | 99.17% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.27% | 90.71% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.17% | 92.50% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 80.99% | 97.79% |
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.
Plumeria obtusa |
PubChem | 162905738 |
LOTUS | LTS0154318 |
wikiData | Q105277365 |