[3,4,5-trihydroxy-6-[[5-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4a-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
Internal ID | 4c36c481-bc4c-455d-a7ed-86f7d1ee2e83 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
IUPAC Name | [3,4,5-trihydroxy-6-[[5-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4a-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate |
SMILES (Canonical) | C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC34C=COC(C3C(=CC4O)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O |
SMILES (Isomeric) | C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC34C=COC(C3C(=CC4O)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O |
InChI | InChI=1S/C30H38O17/c31-10-14-9-18(34)30(7-8-42-27(20(14)30)46-28-25(40)23(38)21(36)16(11-32)44-28)47-29-26(41)24(39)22(37)17(45-29)12-43-19(35)6-3-13-1-4-15(33)5-2-13/h1-9,16-18,20-29,31-34,36-41H,10-12H2 |
InChI Key | OKFCVICEPQRZSV-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C30H38O17 |
Molecular Weight | 670.60 g/mol |
Exact Mass | 670.21089974 g/mol |
Topological Polar Surface Area (TPSA) | 275.00 Ų |
XlogP | -3.90 |
There are no found synonyms. |
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 | 98.82% | 91.11% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 96.84% | 95.93% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.05% | 96.09% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 94.03% | 89.67% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.87% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.69% | 86.33% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 90.99% | 91.49% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.79% | 97.09% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.38% | 96.00% |
CHEMBL3194 | P02766 | Transthyretin | 87.69% | 90.71% |
CHEMBL3401 | O75469 | Pregnane X receptor | 86.67% | 94.73% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.91% | 99.17% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.04% | 86.92% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.27% | 95.83% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.75% | 94.45% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.99% | 89.62% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.56% | 95.56% |
CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 81.04% | 88.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.03% | 95.89% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.04% | 94.75% |
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.
Sideritis trojana |
Stachys byzantina |
PubChem | 74392283 |
LOTUS | LTS0198059 |
wikiData | Q105193508 |