Allivicin

Details

• Internal ID: eee1886b-708b-4510-8df6-92b48cb24109
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
• SMILES (Canonical): C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
• InChI: InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-3-1-9(2-4-11)24-25(19(34)16-12(31)5-10(30)6-13(16)40-24)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2
• InChI Key: CRHCCDOCWGWLSH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₁₆
• Molecular Weight: 610.50 g/mol
• Exact Mass: 610.15338487 g/mol
• Topological Polar Surface Area (TPSA): 266.00 Ų
• XlogP: -1.10

Synonyms

• Kaempferol-3,4'-diglucoside
• 5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
• CHEBI:192027
• 3-(beta-D-Glucopyranosyloxy)-2-[4-(beta-D-glucopyranosyloxy)phenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one

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	99.43%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.74%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.61%	94.00%
CHEMBL2581	P07339	Cathepsin D	95.14%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.79%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.11%	99.17%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.76%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	89.31%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.23%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.16%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.04%	86.33%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.46%	95.78%
CHEMBL220	P22303	Acetylcholinesterase	86.55%	94.45%
CHEMBL3194	P02766	Transthyretin	85.80%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.54%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.41%	96.09%
CHEMBL1929	P47989	Xanthine dehydrogenase	85.07%	96.12%
CHEMBL4208	P20618	Proteasome component C5	83.85%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.26%	94.45%

Plants that contains it

• Allium tuberosum
• Crocus antalyensis
• Helichrysum arenarium
• Phyllolobium chinense
• Picea abies
• Wisteria floribunda

Cross-Links

• PubChem: 14730435
• LOTUS: LTS0165024
• wikiData: Q104968540