5,7,3',4'-Tetrahydroxy-3,6,8-trimethoxyflavone

Details

• Internal ID: f851fdbe-4d77-474d-ae7d-e1cf2429e42b
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6,8-trimethoxychromen-4-one
• SMILES (Canonical): COC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)OC)O
• SMILES (Isomeric): COC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)OC)O
• InChI: InChI=1S/C18H16O9/c1-24-16-11(21)10-12(22)17(25-2)14(7-4-5-8(19)9(20)6-7)27-15(10)18(26-3)13(16)23/h4-6,19-21,23H,1-3H3
• InChI Key: AOOSHVWNBJZOEH-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₉
• Molecular Weight: 376.30 g/mol
• Exact Mass: 376.07943208 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 2.40

Synonyms

• 5,7,3',4'-Tetrahydroxy-3,6,8-trimethoxyflavone
• 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6,8-trimethoxychromen-4-one
• CA2ZC95Z9L
• NSC 618933
• NSC-618933
• 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,6,8-trimethoxy-4H-1-benzopyran-4-one
• 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6,8-trimethoxy-
• 3'',4'',5,7-Tetrahydroxy 3,6,8-trimethoxyflavone
• 3 inverted exclamation marka,4 inverted exclamation marka,5,7-Tetrahydroxy-3,6,8-trimethoxyflavone
• NSC618933
• UNII-CA2ZC95Z9L
• CHEMBL307373
• DTXSID30977019
• CHEBI:180430
• LMPK12113330
• AKOS040734645
• NCI60_005669

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	99.55%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.52%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.18%	94.00%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	94.12%	98.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.39%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.34%	89.00%
CHEMBL2581	P07339	Cathepsin D	90.94%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.51%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.86%	95.56%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.10%	80.78%
CHEMBL1951	P21397	Monoamine oxidase A	81.57%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.47%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.37%	99.17%

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
• Gutierrezia grandis
• Gutierrezia microcephala
• Gymnosperma glutinosum
• Ligularia lamarum
• Lippia mexicana
• Madia gracilis
• Narcissus obesus
• Nicotiana forsteri
• Ocotea pulchella
• Philotheca thryptomenoides
• Salvia digitaloides
• Sophora exigua
• Sporobolus cynosuroides
• Thalictrum cultratum
• Thermopsis alpina
• Turricula parryi
• Uncaria laevigata
• Xanthium pungens

Cross-Links

• PubChem: 5386962
• NPASS: NPC130894
• ChEMBL: CHEMBL307373
• LOTUS: LTS0059693
• wikiData: Q82962070