3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-4-one

Details

• Internal ID: e1624717-bf04-43d1-a318-151b16736b88
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins > Epigallocatechins
• IUPAC Name: 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
• SMILES (Canonical): C1=C(C=C(C(=C1O)O)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)O)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O
• InChI: InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H
• InChI Key: KJXSIXMJHKAJOD-UHFFFAOYSA-N
• Popularity: 152 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₈
• Molecular Weight: 320.25 g/mol
• Exact Mass: 320.05321734 g/mol
• Topological Polar Surface Area (TPSA): 148.00 Ų
• XlogP: 1.10

Synonyms

• 557792-97-9
• 119439-94-0
• Ampelopsin;Ampeloptin
• 4H-1-Benzopyran-4-one, 2,3-dihydro-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-
• MFCD00189451
• Flavanone base + 6O
• MLS006011805
• SCHEMBL134532
• MEGxp0_000639
• ACon1_000284
• CHEBI:28917
• DTXSID001347411
• HMS3656M15
• AKOS005720975
• NCGC00180710-01
• SMR000440772
• SY067288
• VS-11511
• CS-0329367
• FT-0686596
• trans-3,3',4',5,5',7-Hexahydroxyflavanone
• Q27103961
• rel-(2R,3R)-3,5,7,3',4',5'-hexahydroxyflavanone
• 3,5,7-Trihydroxy-2-(3,4,5-trihydroxy-phenyl)-chroman-4-one
• 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
• rel-(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-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	98.94%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.40%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.01%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.81%	99.23%
CHEMBL1929	P47989	Xanthine dehydrogenase	87.68%	96.12%
CHEMBL3194	P02766	Transthyretin	87.58%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.24%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	86.84%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.27%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.17%	86.33%
CHEMBL2581	P07339	Cathepsin D	81.07%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.45%	94.45%

Plants that contains it

• Catha edulis
• Cedrus deodara
• Cercidiphyllum japonicum
• Cistus × incanus
• Gymnosporia senegalensis
• Hovenia dulcis
• Manilkara zapota
• Pimenta dioica
• Rhododendron decorum
• Rhododendron spinuliferum
• Stachyurus himalaicus

Cross-Links

• PubChem: 5153580
• LOTUS: LTS0105545
• wikiData: Q27103961