methyl (1S,4aS,5S,6R,7S,7aR)-5-hydroxy-7-methyl-6-[(E)-3-phenylprop-2-enoyl]oxy-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 | d9680a15-ccbb-45e4-a245-09e373c01621 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | methyl (1S,4aS,5S,6R,7S,7aR)-5-hydroxy-7-methyl-6-[(E)-3-phenylprop-2-enoyl]oxy-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) | CC1C2C(C(C1OC(=O)C=CC3=CC=CC=C3)O)C(=COC2OC4C(C(C(C(O4)CO)O)O)O)C(=O)OC |
| SMILES (Isomeric) | C[C@H]1[C@@H]2[C@H]([C@@H]([C@@H]1OC(=O)/C=C/C3=CC=CC=C3)O)C(=CO[C@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)OC |
| InChI | InChI=1S/C26H32O12/c1-12-17-18(20(30)23(12)37-16(28)9-8-13-6-4-3-5-7-13)14(24(33)34-2)11-35-25(17)38-26-22(32)21(31)19(29)15(10-27)36-26/h3-9,11-12,15,17-23,25-27,29-32H,10H2,1-2H3/b9-8+/t12-,15+,17+,18+,19+,20-,21-,22+,23+,25-,26-/m0/s1 |
| InChI Key | KWXCZSMMAKGXBP-OVBHACGXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O12 |
| Molecular Weight | 536.50 g/mol |
| Exact Mass | 536.18937645 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4aS,5S,6R,7S,7aR)-5-hydroxy-7-methyl-6-[(E)-3-phenylprop-2-enoyl]oxy-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/2023/11/8ce42670-880d-11ee-8e51-636fd426d567.jpg "2D Structure of methyl (1S,4aS,5S,6R,7S,7aR)-5-hydroxy-7-methyl-6-[(E)-3-phenylprop-2-enoyl]oxy-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 | 97.53% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.13% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.88% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.11% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.84% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.01% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.15% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 87.69% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.58% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.35% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.51% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.20% | 95.50% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 83.03% | 88.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.28% | 94.08% |
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.
| Citharexylum caudatum |
| PubChem | 11763225 |
| LOTUS | LTS0235170 |
| wikiData | Q105147199 |