Phloretin 3',5'-Di-C-glucoside

Details

• Internal ID: 2a62e5a9-4711-4aa3-86d1-aaa346229f33
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxy-dihydrochalcones
• IUPAC Name: 3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one
• SMILES (Canonical): C1=CC(=CC=C1CCC(=O)C2=C(C(=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1CCC(=O)C2=C(C(=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
• InChI: InChI=1S/C27H34O15/c28-7-12-17(32)22(37)24(39)26(41-12)15-19(34)14(11(31)6-3-9-1-4-10(30)5-2-9)20(35)16(21(15)36)27-25(40)23(38)18(33)13(8-29)42-27/h1-2,4-5,12-13,17-18,22-30,32-40H,3,6-8H2/t12-,13-,17-,18-,22+,23+,24-,25-,26+,27+/m1/s1
• InChI Key: WAWHTTXPRUWFCZ-DBGLWBBTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₄O₁₅
• Molecular Weight: 598.50 g/mol
• Exact Mass: 598.18977037 g/mol
• Topological Polar Surface Area (TPSA): 278.00 Ų
• XlogP: -2.30

Synonyms

• 3',5'-di-C-glucosylphloretin
• 357401-40-2
• MEGxp0_001019
• ACon1_001169
• CHEBI:139415
• AKOS040735010
• FS-8390
• NCGC00169611-01
• BRD-K87036325-001-01-1
• 3-(4-Hydroxyphenyl)-1-[2,4,6-trihydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-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	97.48%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.12%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.87%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.17%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	89.10%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.71%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.23%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.74%	94.62%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.64%	85.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.97%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.34%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.19%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.02%	97.25%

Plants that contains it

• Citrus japonica
• Paronychia argentea

Cross-Links

• PubChem: 10908130
• LOTUS: LTS0218585
• wikiData: Q76416181