Pedalitin

Details

• Internal ID: ed1541d7-a641-43ef-a5da-eb0f2cab75ac
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one
• SMILES (Canonical): COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O
• SMILES (Isomeric): COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O
• InChI: InChI=1S/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3
• InChI Key: QWUHUBDKQQPMQG-UHFFFAOYSA-N
• Popularity: 54 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₇
• Molecular Weight: 316.26 g/mol
• Exact Mass: 316.05830272 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 2.30

Synonyms

• 22384-63-0
• 3',4',5,6-Tetrahydroxy-7-methoxyflavone
• 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one
• FLAVONE, 3',4',5,6-TETRAHYDROXY-7-METHOXY-
• BRN 1296526
• 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-
• CHEBI:7947
• CHEMBL476314
• DS9S9Z36F2
• 5,6,3',4'-Tetrahydroxy-7-methoxyflavone
• 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one
• 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one; 5,6,3',4'-Tetrahydroxy-7-methoxyflavone; 6-Hydroxyluteolin-7-methyl ether
• UNII-DS9S9Z36F2
• SCHEMBL6240689
• DTXSID40176915
• QWUHUBDKQQPMQG-UHFFFAOYSA-N
• HY-N3101
• BDBM50412283
• LMPK12111231
• AKOS040760097
• 6-HYDROXYLUTEOLIN-7-METHYL ETHER
• LS-69042
• 3',4',5,6-Tetrahydroxy-7-methoxy-Flavone
• CS-0023226
• Q27089369
• 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-chromen-4-one
• 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-chromen-4-one #
• 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one, 9CI

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	99.01%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.08%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.10%	94.00%
CHEMBL2581	P07339	Cathepsin D	95.16%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.42%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.56%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.77%	89.00%
CHEMBL3194	P02766	Transthyretin	89.34%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.12%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.83%	94.45%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	86.64%	98.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.26%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	84.93%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	83.81%	94.73%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.53%	80.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.26%	99.17%

Plants that contains it

• Artemisia capillaris
• Artemisia vestita
• Austroeupatorium inulaefolium
• Erigeron breviscapus
• Halophila ovalis subsp. ovalis
• Isodon amethystoides
• Isodon enanderianus
• Isodon excisus
• Isodon japonicus
• Isodon rubescens
• Isodon sculponeatus
• Isodon serra
• Isodon umbrosus
• Leiothrix flavescens
• Mentha pulegium
• Monoclea gottschei
• Physalis angulata
• Pterogyne nitens
• Salvia blepharophylla
• Sesamum indicum
• Sullivantia hapemanii
• Tanacetum vulgare
• Teucrium hircanicum

Cross-Links

• PubChem: 31161
• NPASS: NPC162313
• ChEMBL: CHEMBL476314
• LOTUS: LTS0222877
• wikiData: Q27089369