Methyldavallialactone

Details

• Internal ID: 86d8f8bb-52da-49de-8182-8b24f3fbad2c
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxy-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyran-2-one
• SMILES (Canonical): CC1=CC(=O)C(C(O1)C2=CC(=C(C=C2)O)O)C3=C(C=C(OC3=O)C=CC4=CC(=C(C=C4)O)OC)O
• SMILES (Isomeric): CC1=CC(=O)[C@@H]([C@H](O1)C2=CC(=C(C=C2)O)O)C3=C(C=C(OC3=O)/C=C/C4=CC(=C(C=C4)O)OC)O
• InChI: InChI=1S/C26H22O9/c1-13-9-20(30)23(25(34-13)15-5-8-17(27)19(29)11-15)24-21(31)12-16(35-26(24)32)6-3-14-4-7-18(28)22(10-14)33-2/h3-12,23,25,27-29,31H,1-2H3/b6-3+/t23-,25-/m1/s1
• InChI Key: LDTVSIZNVSZWDV-DSJLGJJVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₂O₉
• Molecular Weight: 478.40 g/mol
• Exact Mass: 478.12638228 g/mol
• Topological Polar Surface Area (TPSA): 143.00 Ų
• XlogP: 3.00

Synonyms

• 3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxy-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyran-2-one
• 3-((2S,3R)-2-(3,4-dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl)-4-hydroxy-6-((E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl)pyran-2-one
• RefChem:158170
• CHEMBL204677
• CHEBI:214095

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	99.31%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.89%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	97.42%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.71%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.20%	86.33%
CHEMBL3194	P02766	Transthyretin	94.03%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.34%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.09%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.74%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.95%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	84.73%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.72%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.05%	89.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.77%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.28%	95.50%
CHEMBL2535	P11166	Glucose transporter	80.57%	98.75%

Plants that contains it

• Commiphora wightii
• Tanacetum parthenium

Cross-Links

• PubChem: 54726724
• NPASS: NPC1580
• ChEMBL: CHEMBL204677
• LOTUS: LTS0054343
• wikiData: Q104401597