(7S)-5,10-dihydroxy-7-(4-hydroxyphenyl)-7,8-dihydropyrano[2,3-g][1,4]benzodioxin-9-one

Details

• Internal ID: 681f0807-871e-4ded-9ac5-06ca13e0513f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavanones
• IUPAC Name: (7S)-5,10-dihydroxy-7-(4-hydroxyphenyl)-7,8-dihydropyrano[2,3-g][1,4]benzodioxin-9-one
• SMILES (Canonical): C1C(OC2=C(C3=C(C(=C2C1=O)O)OC=CO3)O)C4=CC=C(C=C4)O
• SMILES (Isomeric): C1[C@H](OC2=C(C3=C(C(=C2C1=O)O)OC=CO3)O)C4=CC=C(C=C4)O
• InChI: InChI=1S/C17H12O7/c18-9-3-1-8(2-4-9)11-7-10(19)12-13(20)16-17(23-6-5-22-16)14(21)15(12)24-11/h1-6,11,18,20-21H,7H2/t11-/m0/s1
• InChI Key: QLVMXWWYTYWVPT-NSHDSACASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₂O₇
• Molecular Weight: 328.27 g/mol
• Exact Mass: 328.05830272 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 2.10

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	96.99%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.76%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.98%	95.56%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	85.71%	85.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.39%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.34%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.95%	99.23%
CHEMBL2581	P07339	Cathepsin D	81.90%	98.95%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.23%	83.10%

Plants that contains it

• Helichrysum arenarium

Cross-Links

• PubChem: 162869585
• LOTUS: LTS0226330
• wikiData: Q105223819