(E)-3-[4-hydroxy-3-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid

Details

Top
Internal ID d69ccf14-4004-4003-a267-1f362f7c95fd
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name (E)-3-[4-hydroxy-3-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid
SMILES (Canonical) COC1C=C(C=CC1(C2C(C(C(C(O2)CO)O)O)O)O)C=CC(=O)O
SMILES (Isomeric) COC1C=C(C=CC1([C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)/C=C/C(=O)O
InChI InChI=1S/C16H22O9/c1-24-10-6-8(2-3-11(18)19)4-5-16(10,23)15-14(22)13(21)12(20)9(7-17)25-15/h2-6,9-10,12-15,17,20-23H,7H2,1H3,(H,18,19)/b3-2+/t9-,10?,12-,13+,14-,15-,16?/m1/s1
InChI Key HHVMYMLXWNPMAF-UZZNNUGYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C16H22O9
Molecular Weight 358.34 g/mol
Exact Mass 358.12638228 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP -2.40

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (E)-3-[4-hydroxy-3-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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 97.31% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.28% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.90% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.19% 86.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.05% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 87.46% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 86.28% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.35% 89.00%

Plants that contains it

Top
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.
Aristolochia foveolata

Cross-Links

Top
PubChem 163185289
LOTUS LTS0159398
wikiData Q105028617