5,2'-Dihydroxy-6,7-methylenedioxyflavanone

Details

• Internal ID: 072ffe6b-cbf9-4ccf-946b-ae7b0284f1e8
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavanones
• IUPAC Name: (6S)-9-hydroxy-6-(2-hydroxyphenyl)-6,7-dihydro-[1,3]dioxolo[4,5-g]chromen-8-one
• SMILES (Canonical): C1C(OC2=CC3=C(C(=C2C1=O)O)OCO3)C4=CC=CC=C4O
• SMILES (Isomeric): C1[C@H](OC2=CC3=C(C(=C2C1=O)O)OCO3)C4=CC=CC=C4O
• InChI: InChI=1S/C16H12O6/c17-9-4-2-1-3-8(9)11-5-10(18)14-12(22-11)6-13-16(15(14)19)21-7-20-13/h1-4,6,11,17,19H,5,7H2/t11-/m0/s1
• InChI Key: CFAXKRNPHJYYNQ-NSHDSACASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₆
• Molecular Weight: 300.26 g/mol
• Exact Mass: 300.06338810 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 2.60

Synonyms

• LMPK12140602

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	99.58%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.07%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.05%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.90%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.47%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.91%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.85%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.73%	93.99%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	87.28%	81.29%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.22%	99.15%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.87%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.82%	94.45%

Plants that contains it

• Iris tenuifolia

Cross-Links

• PubChem: 42608090
• LOTUS: LTS0134650
• wikiData: Q76535203