2,3-Dehydrokievitone hydrate

Details

• Internal ID: b36a3824-6d5a-43dc-9cfc-af6dc4bca2e5
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones
• IUPAC Name: 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-hydroxy-3-methylbutyl)chromen-4-one
• SMILES (Canonical): CC(C)(CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)O
• SMILES (Isomeric): CC(C)(CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)O
• InChI: InChI=1S/C20H20O7/c1-20(2,26)6-5-12-15(23)8-16(24)17-18(25)13(9-27-19(12)17)11-4-3-10(21)7-14(11)22/h3-4,7-9,21-24,26H,5-6H2,1-2H3
• InChI Key: YPJVZUCLYTYXEP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₇
• Molecular Weight: 372.40 g/mol
• Exact Mass: 372.12090297 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 2.90

Synonyms

• 2,3-Dehydrokievitone hydrate
• UNII-MCM4UR7CKC
• 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-hydroxy-3-methyl-butyl)chromen-4-one
• 104691-93-2
• 2',4',5,7-Tetra-hydroxy-8-(3-hydroxy-3-methylbutyl)isoflavanone
• 2',4',5,7-Tetrahydroxy-8-(3-hydroxy-3-methyl-butyl)isoflavanone
• 4H-1-Benzopyran-4-one, 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-hydroxy-3-methylbutyl)-
• 5,7,2',4'-Tetrahydroxy-8-(3-hydroxy-3-methylbutyl)isoflavone
• LMPK12050300

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	98.89%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.86%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.06%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	91.96%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.95%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.93%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.87%	94.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	85.43%	96.12%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.13%	90.93%
CHEMBL4208	P20618	Proteasome component C5	85.00%	90.00%
CHEMBL1951	P21397	Monoamine oxidase A	81.34%	91.49%
CHEMBL2996	Q05655	Protein kinase C delta	81.31%	97.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.14%	99.17%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.29%	93.65%

Plants that contains it

• Lupinus luteus

Cross-Links

• PubChem: 10904774
• LOTUS: LTS0094426
• wikiData: Q105351712