coumaroyl(3-OH)(-3)Glc(b)-O-coumaroyl(3-OH)

Details

• Internal ID: edddec79-e7d4-413e-b146-cad3df6781ae
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Hydroxycinnamic acid glycosides
• IUPAC Name: [(2S,3R,4S,5R,6R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1=CC(=C(C=C1C=CC(=O)OC2C(C(OC(C2O)OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)O)O)O
• InChI: InChI=1S/C24H24O12/c25-11-18-21(32)23(35-19(30)7-3-12-1-5-14(26)16(28)9-12)22(33)24(34-18)36-20(31)8-4-13-2-6-15(27)17(29)10-13/h1-10,18,21-29,32-33H,11H2/b7-3+,8-4+/t18-,21-,22-,23+,24+/m1/s1
• InChI Key: KIODQZXMNGIVNL-DRXQJDLMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₄O₁₂
• Molecular Weight: 504.40 g/mol
• Exact Mass: 504.12677620 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: 1.30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

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	99.78%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.34%	91.49%
CHEMBL3194	P02766	Transthyretin	93.11%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.76%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.34%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.82%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.77%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.60%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.41%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.44%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.08%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.45%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.29%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.04%	99.15%

Plants that contains it

• Balanophora japonica

Cross-Links

• PubChem: 11762872
• LOTUS: LTS0157950
• wikiData: Q105141611