[(1S,4aR,6S,7R,7aS)-4-formyl-4a,7-dihydroxy-7-methyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-6-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | 03ae60bc-c928-49f2-8ebb-46c503e1a899 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | [(1S,4aR,6S,7R,7aS)-4-formyl-4a,7-dihydroxy-7-methyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-6-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC1(C(CC2(C1C(OC=C2C=O)OC3C(C(C(C(O3)CO)O)O)O)O)OC(=O)C=CC4=CC=C(C=C4)O)O |
| SMILES (Isomeric) | C[C@@]1([C@H](C[C@]2([C@@H]1[C@@H](OC=C2C=O)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)O |
| InChI | InChI=1S/C25H30O13/c1-24(33)16(37-17(29)7-4-12-2-5-14(28)6-3-12)8-25(34)13(9-26)11-35-23(21(24)25)38-22-20(32)19(31)18(30)15(10-27)36-22/h2-7,9,11,15-16,18-23,27-28,30-34H,8,10H2,1H3/b7-4+/t15-,16-,18-,19+,20-,21+,22-,23-,24-,25-/m0/s1 |
| InChI Key | XXQDVCJDTNXXPT-YSSMZEDHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30O13 |
| Molecular Weight | 538.50 g/mol |
| Exact Mass | 538.16864101 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | -1.20 |
| There are no found synonyms. |
![2D Structure of [(1S,4aR,6S,7R,7aS)-4-formyl-4a,7-dihydroxy-7-methyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-6-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/139b9350-85bc-11ee-a552-b1bf616615a7.jpg "2D Structure of [(1S,4aR,6S,7R,7aS)-4-formyl-4a,7-dihydroxy-7-methyl-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-6-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate")
| 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 | 98.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.20% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.60% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.72% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.95% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.43% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.14% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.63% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.56% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.92% | 99.17% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 83.89% | 97.64% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.54% | 89.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.51% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.47% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.22% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.17% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.15% | 97.28% |
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.
| Campsis grandiflora |
| PubChem | 163079673 |
| LOTUS | LTS0076739 |
| wikiData | Q105344157 |