methyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
Internal ID | 5f94bbd6-dfde-4179-a3bb-14409c101582 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
IUPAC Name | methyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate |
SMILES (Canonical) | CC1(CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O |
SMILES (Isomeric) | C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
InChI | InChI=1S/C17H26O11/c1-17(24)3-7(19)9-6(14(23)25-2)5-26-15(10(9)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5,7-13,15-16,18-22,24H,3-4H2,1-2H3/t7-,8-,9+,10-,11-,12+,13+,15+,16-,17+/m1/s1 |
InChI Key | KKSYAZCUYVRKML-QULDWMAGSA-N |
Popularity | 0 references in papers |
Molecular Formula | C17H26O11 |
Molecular Weight | 406.40 g/mol |
Exact Mass | 406.14751164 g/mol |
Topological Polar Surface Area (TPSA) | 175.00 Ų |
XlogP | -2.60 |
There are no found synonyms. |
![2D Structure of methyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate 2D Structure of methyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/5191ffe0-8409-11ee-8bb2-cfbbc9e75e31.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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.20% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.02% | 91.11% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.99% | 85.14% |
CHEMBL4208 | P20618 | Proteasome component C5 | 91.90% | 90.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.82% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.18% | 97.09% |
CHEMBL3401 | O75469 | Pregnane X receptor | 83.89% | 94.73% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.97% | 96.61% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.59% | 96.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.30% | 92.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.17% | 95.89% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.25% | 90.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.22% | 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.
Barleria lupulina |
Lamium amplexicaule |
Lamium purpureum |
Lippia alba |
Mussaenda shikokiana |
Phlomis rigida |
PubChem | 162968725 |
LOTUS | LTS0035740 |
wikiData | Q105142353 |