(1S,4aS,6S,7R,7aS)-1-[(2S,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
Internal ID | 857f2854-051f-4941-a34b-19b534b664ca |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
IUPAC Name | (1S,4aS,6S,7R,7aS)-1-[(2S,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid |
SMILES (Canonical) | CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)OC(=O)C)O)O |
SMILES (Isomeric) | C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)C)O)O |
InChI | InChI=1S/C18H26O11/c1-6-10(21)3-8-9(16(24)25)5-26-17(12(6)8)29-18-14(23)15(27-7(2)20)13(22)11(4-19)28-18/h5-6,8,10-15,17-19,21-23H,3-4H2,1-2H3,(H,24,25)/t6-,8+,10-,11+,12+,13+,14+,15-,17-,18-/m0/s1 |
InChI Key | BCWFBSRSXRFEIL-JPPRIPJJSA-N |
Popularity | 0 references in papers |
Molecular Formula | C18H26O11 |
Molecular Weight | 418.40 g/mol |
Exact Mass | 418.14751164 g/mol |
Topological Polar Surface Area (TPSA) | 172.00 Ų |
XlogP | -1.10 |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.37% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.62% | 91.11% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.94% | 86.92% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.66% | 89.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 89.30% | 94.73% |
CHEMBL2581 | P07339 | Cathepsin D | 87.98% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.95% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.63% | 95.56% |
CHEMBL4208 | P20618 | Proteasome component C5 | 83.25% | 90.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.24% | 99.17% |
CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 82.69% | 95.71% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.63% | 97.25% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.86% | 85.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.89% | 86.33% |
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.
Strychnos nux-vomica |
PubChem | 11339079 |
LOTUS | LTS0030844 |
wikiData | Q104923676 |