Millewanin G

Details

• Internal ID: a2987ef8-1018-4a82-a77e-e2ad37b79440
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 6-prenylated isoflavanones
• IUPAC Name: 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-8-(3-methylbut-2-enyl)chromen-4-one
• SMILES (Canonical): CC(=CCC1=C(C(=C(C2=C1OC=C(C2=O)C3=CC(=C(C=C3)O)O)O)CC(C(=C)C)O)O)C
• SMILES (Isomeric): CC(=CCC1=C(C(=C(C2=C1OC=C(C2=O)C3=CC(=C(C=C3)O)O)O)CC(C(=C)C)O)O)C
• InChI: InChI=1S/C25H26O7/c1-12(2)5-7-15-22(29)16(10-19(27)13(3)4)23(30)21-24(31)17(11-32-25(15)21)14-6-8-18(26)20(28)9-14/h5-6,8-9,11,19,26-30H,3,7,10H2,1-2,4H3
• InChI Key: FSQKKJIBNQATIX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₆O₇
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.16785316 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 5.10

Synonyms

• 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-8-(3-methylbut-2-enyl)chromen-4-one
• CHEBI:66391
• 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-en-1-yl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• RefChem:925899
• 874303-33-0
• CHEMBL522471
• orb1682099
• SCHEMBL27013630
• DTXSID001103693
• HY-N3257
• ZJB30333
• BDBM50250224
• AKOS032949011
• DA-55488
• CS-0023729
• Q27134945
• (+)-3-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-(2-hydroxy-3-methyl-3-buten-1-yl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one
• (+/-)-3-(3'',4''-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL206	P03372	Estrogen receptor alpha	29000 nM	IC50	PMID: 16441086

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.48%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.41%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.91%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	93.23%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.88%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.82%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.62%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.53%	89.34%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.54%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.18%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.68%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	83.10%	98.11%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.97%	97.28%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.46%	94.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.99%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.15%	99.17%

Plants that contains it

• Derris taiwaniana

Cross-Links

• PubChem: 11662094
• NPASS: NPC323626
• ChEMBL: CHEMBL522471
• LOTUS: LTS0189817
• wikiData: Q27134945