methyl (1S,4aS,6S,7R,7aR)-6-[(4R,4aR,7S,7aR)-7-methyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-4-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
| Internal ID | ccddf887-3084-4818-9010-34c42298687b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | methyl (1S,4aS,6S,7R,7aR)-6-[(4R,4aR,7S,7aR)-7-methyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-4-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
| SMILES (Canonical) | CC1CCC2C1C(=O)OCC2C(=O)OC3CC4C(C3C)C(OC=C4C(=O)OC)OC5C(C(C(C(O5)CO)O)O)O |
| SMILES (Isomeric) | C[C@H]1CC[C@@H]2[C@@H]1C(=O)OC[C@@H]2C(=O)O[C@H]3C[C@H]4[C@H]([C@H]3C)[C@@H](OC=C4C(=O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| InChI | InChI=1S/C27H38O13/c1-10-4-5-12-14(8-36-25(34)18(10)12)24(33)38-16-6-13-15(23(32)35-3)9-37-26(19(13)11(16)2)40-27-22(31)21(30)20(29)17(7-28)39-27/h9-14,16-22,26-31H,4-8H2,1-3H3/t10-,11-,12-,13+,14-,16-,17+,18+,19-,20+,21-,22+,26-,27-/m0/s1 |
| InChI Key | BQMYRPGSJXGSKG-NRPGLETDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O13 |
| Molecular Weight | 570.60 g/mol |
| Exact Mass | 570.23124126 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4aS,6S,7R,7aR)-6-[(4R,4aR,7S,7aR)-7-methyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-4-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/3ee0e2a0-848b-11ee-9c11-25f4d50e6480.jpg "2D Structure of methyl (1S,4aS,6S,7R,7aR)-6-[(4R,4aR,7S,7aR)-7-methyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-4-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate")
| 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 | 98.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.18% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.91% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.17% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.12% | 86.92% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.18% | 94.80% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.65% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.95% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.85% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.57% | 85.14% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.46% | 95.83% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.33% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.13% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.87% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 80.01% | 97.50% |
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.
| Galium maximowiczii |
| PubChem | 163051546 |
| LOTUS | LTS0102218 |
| wikiData | Q104944449 |