Ternatin

Details

• Internal ID: a65d74c7-2ab8-400f-8c97-b4db91f494b1
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids
• IUPAC Name: 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7,8-trimethoxychromen-4-one
• SMILES (Canonical): COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)OC)OC)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)OC)OC)O
• InChI: InChI=1S/C19H18O8/c1-23-12-7-9(5-6-10(12)20)16-19(26-4)15(22)14-11(21)8-13(24-2)17(25-3)18(14)27-16/h5-8,20-21H,1-4H3
• InChI Key: DGUWNYKZOJRCQQ-UHFFFAOYSA-N
• Popularity: 97 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₈
• Molecular Weight: 374.30 g/mol
• Exact Mass: 374.10016753 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 3.10

Synonyms

• 571-71-1
• 4',5-Dihydroxy-3,3',7,8-tetramethoxyflavone
• Ternatin (flavonoid)
• 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7,8-trimethoxychromen-4-one
• NSC640328
• NSC-640328
• G60G0VQS3I
• Gossypetin 3,7,8,3'-tetramethyl ether
• 5,4'-Dihydroxy-3,7,8,3'-tetramethoxyflavone
• NSC678107
• NSC 640328
• NSC 678107
• NSC-678107
• 4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7,8-trimethoxy-
• TERNATIN (FLAVONE)
• UNII-G60G0VQS3I
• CHEMBL73991
• SCHEMBL1304220
• 5,7,8,3'-tetramethoxyflavone
• DTXSID40205714
• CHEBI:193934
• BCP23258
• LMPK12113247
• AKOS015900628
• NCI60_013438
• NCI60_027978
• FT-0756765
• 4',5-dihydroxy-3,3',7,8-tetramethoxy-flavone
• FLAVONE, 4',5-DIHYDROXY-3,3',7,8-TETRAMETHOXY-
• 4H-1-Benzopyran-4-one,7,8-trimethoxy-2-(3-hydroxy-4-methoxyphenyl)-
• 5-Hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,7,8-trimethoxy-chromen-4-one
• N-Boc-3-mesyloxypiperidine pound>>4',5-Dihydroxy-3,3',7,8-tetramethoxyflavone

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	98.18%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.61%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.73%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.46%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.02%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.62%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.40%	89.00%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	88.46%	98.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.09%	99.17%
CHEMBL2581	P07339	Cathepsin D	84.88%	98.95%
CHEMBL3194	P02766	Transthyretin	83.41%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	82.44%	94.73%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.06%	80.78%

Plants that contains it

• Astragalus mongholicus
• Begonia glabra
• Boronia coerulescens
• Delphinium ternatum
• Egletes viscosa
• Melicope madagascariensis
• Melicope simplex

Cross-Links

• PubChem: 5459184
• NPASS: NPC152166
• ChEMBL: CHEMBL73991
• LOTUS: LTS0177632
• wikiData: Q83079348