3'-Dimethylallylkievitone

Details

• Internal ID: 081a5215-169c-4aff-9cdd-254fee128c9a
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 8-prenylated isoflavanones
• IUPAC Name: 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
• SMILES (Canonical): CC(=CCC1=C(C=CC(=C1O)C2COC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)O)C
• SMILES (Isomeric): CC(=CCC1=C(C=CC(=C1O)C2COC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)O)C
• InChI: InChI=1S/C25H28O6/c1-13(2)5-7-16-19(26)10-9-15(23(16)29)18-12-31-25-17(8-6-14(3)4)20(27)11-21(28)22(25)24(18)30/h5-6,9-11,18,26-29H,7-8,12H2,1-4H3
• InChI Key: FSHPJPOJLGCQOJ-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₈O₆
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.18858861 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 6.10

Synonyms

• 3',8-diprenyldalbergioidin
• MLS000697576
• 141846-47-1
• SMR000470927
• 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
• 2',4',5,7-tetrahydroxy-3',8-diprenylisoflavanone
• 5,7,2',4'-Tetrahydroxy-8,3'-diprenylisoflavanone
• 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chroman-4-one
• 5,7,2',4'-tetrahydroxy-8,3'-di(gamma,gamma-dimethylallyl)-isoflavanone
• 3-Prenylkievitone
• cid_480785
• CHEMBL1711925
• BDBM69610
• CHEBI:173269
• HMS2268K03
• LMPK12050490
• AKOS040763437
• (+/-)-2',4',5,7-Tetrahydroxy-3',8-diprenylisoflavanone
• 3-[2,4-Dihydroxy-3-(3-methyl-but-2-enyl)-phenyl]-5,7-dihydroxy-8-(3-methyl-but-2-enyl)-1-benzopyran-4-one
• 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-1-benzopyran-4-one
• 8-(3-methylbut-2-enyl)-3-[3-(3-methylbut-2-enyl)-2,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one

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	99.70%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.91%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.28%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	92.29%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.16%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	89.03%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.79%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.78%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.57%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.41%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.41%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.74%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	85.64%	95.93%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.94%	95.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.75%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.91%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.73%	85.14%
CHEMBL1929	P47989	Xanthine dehydrogenase	83.02%	96.12%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.55%	83.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.82%	99.17%

Plants that contains it

• Bolusanthus speciosus
• Glycyrrhiza aspera
• Glycyrrhiza glabra
• Glycyrrhiza uralensis
• Phaseolus lunatus

Cross-Links

• PubChem: 480785
• LOTUS: LTS0072984
• wikiData: Q105000639