methyl 4'-(4-hydroxybenzoyl)-5'-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
Internal ID | 542342ba-21c3-48b6-b8fc-2d7fc1eb891c |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
IUPAC Name | methyl 4'-(4-hydroxybenzoyl)-5'-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate |
SMILES (Canonical) | COC(=O)C1=COC(C2C1C=CC23C=C(C(=O)O3)C(=O)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O |
SMILES (Isomeric) | COC(=O)C1=COC(C2C1C=CC23C=C(C(=O)O3)C(=O)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O |
InChI | InChI=1S/C26H26O13/c1-35-22(33)15-10-36-24(38-25-21(32)20(31)19(30)16(9-27)37-25)17-13(15)6-7-26(17)8-14(23(34)39-26)18(29)11-2-4-12(28)5-3-11/h2-8,10,13,16-17,19-21,24-25,27-28,30-32H,9H2,1H3 |
InChI Key | POWUQYYCVSQIAC-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C26H26O13 |
Molecular Weight | 546.50 g/mol |
Exact Mass | 546.13734088 g/mol |
Topological Polar Surface Area (TPSA) | 199.00 Ų |
XlogP | -0.10 |
There are no found synonyms. |
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 | 97.66% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.82% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.20% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 93.18% | 98.95% |
CHEMBL4208 | P20618 | Proteasome component C5 | 92.69% | 90.00% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 89.16% | 97.79% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 88.92% | 95.83% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.20% | 89.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.77% | 99.17% |
CHEMBL3401 | O75469 | Pregnane X receptor | 86.68% | 94.73% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.52% | 95.56% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.65% | 91.07% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.20% | 95.89% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.55% | 89.67% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.45% | 99.23% |
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.
Morinda morindoides |
PubChem | 73812729 |
LOTUS | LTS0081540 |
wikiData | Q105212730 |