Exiguaflavanone J

Details

• Internal ID: 664e9c34-e0de-4bb2-b19d-0c524dc7e560
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > 8-prenylated flavans > 8-prenylated flavanones
• IUPAC Name: 5,7-dihydroxy-6-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2-(2,4,6-trihydroxyphenyl)-2,3-dihydrochromen-4-one
• SMILES (Canonical): CC(=CCC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=C(C=C(C=C3O)O)O)CC(CC=C(C)C)C(=C)C)O)C
• SMILES (Isomeric): CC(=CCC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=C(C=C(C=C3O)O)O)CC(CC=C(C)C)C(=C)C)O)C
• InChI: InChI=1S/C30H36O7/c1-15(2)7-9-18(17(5)6)11-21-28(35)20(10-8-16(3)4)29(36)27-24(34)14-25(37-30(21)27)26-22(32)12-19(31)13-23(26)33/h7-8,12-13,18,25,31-33,35-36H,5,9-11,14H2,1-4,6H3
• InChI Key: FKVFNTSBPLZWEG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₆O₇
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.24610348 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 7.30

Synonyms

• LMPK12140486

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	99.24%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.87%	91.49%
CHEMBL2581	P07339	Cathepsin D	95.47%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.17%	94.45%
CHEMBL1929	P47989	Xanthine dehydrogenase	93.32%	96.12%
CHEMBL240	Q12809	HERG	93.28%	89.76%
CHEMBL3401	O75469	Pregnane X receptor	89.80%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.81%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.69%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.71%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.63%	95.56%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.39%	95.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.37%	95.89%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.69%	83.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.85%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.79%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.42%	100.00%

Plants that contains it

• Sophora exigua

Cross-Links

• PubChem: 42608031
• LOTUS: LTS0216880
• wikiData: Q104996829