[4a,5-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
Internal ID | b115c700-4b10-4ef3-8614-4d4577717315 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
IUPAC Name | [4a,5-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate |
SMILES (Canonical) | C1=CC(=CC=C1C=CC(=O)OCC2=CC(C3(C2C(OC=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O)O |
SMILES (Isomeric) | C1=CC(=CC=C1C=CC(=O)OCC2=CC(C3(C2C(OC=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O)O |
InChI | InChI=1S/C24H28O12/c25-10-15-19(29)20(30)21(31)23(35-15)36-22-18-13(9-16(27)24(18,32)7-8-33-22)11-34-17(28)6-3-12-1-4-14(26)5-2-12/h1-9,15-16,18-23,25-27,29-32H,10-11H2 |
InChI Key | SSFSGTBTPVWUPA-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C24H28O12 |
Molecular Weight | 508.50 g/mol |
Exact Mass | 508.15807632 g/mol |
Topological Polar Surface Area (TPSA) | 196.00 Ų |
XlogP | -1.80 |
There are no found synonyms. |
![2D Structure of [4a,5-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate 2D Structure of [4a,5-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/4de9b4e0-83cd-11ee-a34b-b70b37a37919.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.41% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.06% | 89.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.55% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.88% | 86.33% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.28% | 91.71% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 91.01% | 89.67% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 90.20% | 95.93% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.79% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.63% | 94.45% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.93% | 96.00% |
CHEMBL3194 | P02766 | Transthyretin | 86.34% | 90.71% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.52% | 99.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.12% | 95.56% |
CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 84.39% | 88.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.48% | 94.73% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.15% | 95.89% |
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.
Penstemon acuminatus |
Utricularia australis |
Vitex agnus-castus |
Vitex trifolia subsp. litoralis |
PubChem | 162916671 |
LOTUS | LTS0177710 |
wikiData | Q104402888 |