3-Methoxyminimiflorin

Details

• Internal ID: af9af399-933b-4f44-82f4-c7462a61cf26
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > 8-prenylated flavans > 8-prenylated flavanones
• IUPAC Name: (7R,8R)-5-hydroxy-8-(2-hydroxyphenyl)-7-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
• SMILES (Canonical): CC(=CCC1=C2C(=C(C3=C1OC(C(C3=O)OC)C4=CC=CC=C4O)O)C=CC(O2)(C)C)C
• SMILES (Isomeric): CC(=CCC1=C2C(=C(C3=C1O[C@@H]([C@H](C3=O)OC)C4=CC=CC=C4O)O)C=CC(O2)(C)C)C
• InChI: InChI=1S/C26H28O6/c1-14(2)10-11-17-22-16(12-13-26(3,4)32-22)20(28)19-21(29)25(30-5)24(31-23(17)19)15-8-6-7-9-18(15)27/h6-10,12-13,24-25,27-28H,11H2,1-5H3/t24-,25+/m1/s1
• InChI Key: ZQNJQIORXQNFHJ-RPBOFIJWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₈O₆
• Molecular Weight: 436.50 g/mol
• Exact Mass: 436.18858861 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 5.60

Synonyms

• CHEMBL521624
• DTXSID401101344
• 259812-80-1
• 2H,6H-Benzo[1,2-b:5,4-b']dipyran-6-one, 7,8-dihydro-5-hydroxy-8-(2-hydroxyphenyl)-7-methoxy-2,2-dimethyl-10-(3-methyl-2-butenyl)-, (7R,8R)-

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	99.65%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.64%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.73%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.52%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	93.52%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.97%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	90.79%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	90.66%	94.73%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.88%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.82%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.91%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.87%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.59%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.28%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.64%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	82.38%	90.17%
CHEMBL301	P24941	Cyclin-dependent kinase 2	81.35%	91.23%

Plants that contains it

• Lonchocarpus atropurpureus
• Terminalia buceras
• Vitex polygama

Cross-Links

• PubChem: 10433154
• LOTUS: LTS0192340
• wikiData: Q105381564