3',4',5,7-Tetrahydroxy-3,8-dimethoxyflavone

Details

• Internal ID: 4c012680-fdde-4f62-9999-a497efc2ab76
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,8-dimethoxychromen-4-one
• SMILES (Canonical): COC1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)O
• SMILES (Isomeric): COC1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)O
• InChI: InChI=1S/C17H14O8/c1-23-15-11(21)6-10(20)12-13(22)17(24-2)14(25-16(12)15)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3
• InChI Key: RRYQDECFPVYHLR-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₈
• Molecular Weight: 346.30 g/mol
• Exact Mass: 346.06886740 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: 2.50

Synonyms

• 4988-22-1
• Gossypetin 3,8-dimethyl ether
• Flavone, 3',4',5,7-tetrahydroxy-3,8-dimethoxy-
• CHEMBL162550
• 5,7,3',4'-Tetrahydroxy-3,8-dimethoxyflavone
• 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,8-dimethoxychromen-4-one
• DTXSID60198134
• BDBM50412289
• LMPK12113237
• 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,8-dimethoxy-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	99.16%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.74%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.67%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.11%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.04%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.32%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.31%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.31%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.18%	94.73%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.16%	80.78%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.61%	99.23%
CHEMBL3194	P02766	Transthyretin	80.59%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.34%	99.17%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.25%	93.65%

Plants that contains it

• Acacia pycnantha
• Afrocarpus falcatus
• Aloe vera
• Asterogyne martiana
• Baccharis magellanica
• Beilschmiedia volckii
• Berkheya zeyheri
• Beta vulgaris
• Canella winterana
• Carlina acaulis
• Chrysosplenium echinus
• Cirsium nipponicum var. incomptum
• Clausena lansium
• Daphne giraldii
• Eumorphia sericea
• Eupatorium cannabinum subsp. cannabinum
• Flemingia chappar
• Garcinia pseudoguttifera
• Geraea canescens
• Gutierrezia grandis
• Gutierrezia microcephala
• Ligularia lamarum
• Lippia mexicana
• Madia gracilis
• Narcissus obesus
• Nicotiana forsteri
• Ocotea pulchella
• Ozothamnus hookeri
• Philotheca thryptomenoides
• Salvia digitaloides
• Sophora exigua
• Sporobolus cynosuroides
• Tanacetum balsamita
• Thalictrum cultratum
• Thermopsis alpina
• Turricula parryi
• Uncaria laevigata
• Xanthium pungens

Cross-Links

• PubChem: 5748553
• NPASS: NPC176665
• ChEMBL: CHEMBL162550
• LOTUS: LTS0103318
• wikiData: Q83070931