5-Hydroxy-3,7,8-trimethoxy-3',4'-methylenedioxyflavone

Details

• Internal ID: c323b31d-3c56-415e-b61c-766bcb86ff09
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7,8-trimethoxychromen-4-one
• SMILES (Canonical): COC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=CC4=C(C=C3)OCO4)OC)OC
• SMILES (Isomeric): COC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=CC4=C(C=C3)OCO4)OC)OC
• InChI: InChI=1S/C19H16O8/c1-22-13-7-10(20)14-15(21)19(24-3)16(27-18(14)17(13)23-2)9-4-5-11-12(6-9)26-8-25-11/h4-7,20H,8H2,1-3H3
• InChI Key: RIBQNZSBOGKTHR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆O₈
• Molecular Weight: 372.30 g/mol
• Exact Mass: 372.08451746 g/mol
• Topological Polar Surface Area (TPSA): 92.70 Ų
• XlogP: 3.30

Synonyms

• NSC678104
• 54087-33-1
• CHEMBL2001106
• CHEBI:190112
• RIBQNZSBOGKTHR-UHFFFAOYSA-N
• DTXSID501146591
• 2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7,8-trimethoxychromen-4-one
• LMPK12113262
• NSC-678104
• 4H-1-Benzopyran-4-one, 2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7,8-trimethoxy-
• NCI60_027975
• 5-Hydroxy-3,8-trimethoxy-3',4'-methylenedioxyflavone
• 2-(1,3-Benzodioxol-5-yl)-5-hydroxy-3,7,8-trimethoxy-4H-chromen-4-one
• 2-(1,3-Benzodioxol-5-yl)-5-hydroxy-3,7,8-trimethoxy-4H-chromen-4-one #
• 2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7,8-trimethoxy-chromen-4-one
• 2-(1,3-Benzodioxol-5-yl)-5-hydroxy-3,7,8-trimethoxy-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	98.99%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.57%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.87%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.99%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.22%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.17%	89.00%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	93.36%	80.96%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.85%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.62%	85.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	91.56%	94.80%
CHEMBL2581	P07339	Cathepsin D	90.64%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.52%	92.62%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	88.11%	85.30%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.81%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.93%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.67%	99.23%
CHEMBL2535	P11166	Glucose transporter	82.38%	98.75%
CHEMBL4208	P20618	Proteasome component C5	81.73%	90.00%

Plants that contains it

• Melicope barbigera
• Melicope simplex

Cross-Links

• PubChem: 5379400
• LOTUS: LTS0039316
• wikiData: Q105236752