Cupressuflavone

Details

• Internal ID: ec48addb-876e-4945-8c9c-15d8ee174ea0
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
• IUPAC Name: 8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• SMILES (Canonical): C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O
• InChI: InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)23-11-21(37)25-17(33)9-19(35)27(29(25)39-23)28-20(36)10-18(34)26-22(38)12-24(40-30(26)28)14-3-7-16(32)8-4-14/h1-12,31-36H
• InChI Key: LADPNODMUXOPRG-UHFFFAOYSA-N
• Popularity: 21 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₁₈O₁₀
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.08999677 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: 5.00

Synonyms

• 3952-18-9
• 8,8''-Biapigenin
• CUPRESSUFLAVONE TRIHYDRATE
• MLS002472961
• CHEBI:3960
• CHEMBL1208973
• CUPRESSUFLAVONE 3-HYDRATE
• 8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• SMR001397068
• CUPRESSUFLAVONETRIHYDRATE
• SCHEMBL505213
• DTXSID80415153
• HMS2271A07
• HY-N9173
• BDBM50323213
• LMPK12040010
• MFCD00210489
• AKOS040761546
• CS-0158904
• E80550
• SR-01000872418
• SR-01000872418-2
• Q27068159
• 4',4''',5,5'',7,7''-hexahydroxy-8-8''-biflavone
• 5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-4H,4'H-8,8'-bichromene-4,4'-dione

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
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	9600 nM	IC50	PMID: 25907369

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL242	Q92731	Estrogen receptor beta	98.29%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.67%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.95%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.79%	99.15%
CHEMBL3194	P02766	Transthyretin	92.76%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.62%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.21%	94.00%
CHEMBL308	P06493	Cyclin-dependent kinase 1	91.82%	91.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.03%	94.45%
CHEMBL3038469	P24941	CDK2/Cyclin A	87.42%	91.38%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	87.08%	89.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.76%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	86.51%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	85.84%	94.73%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.59%	85.11%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.89%	91.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.56%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.34%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.89%	96.21%

Plants that contains it

• Calocedrus decurrens
• Chimonanthus praecox
• Cupressus sempervirens
• Elsholtzia splendens
• Juniperus communis
• Juniperus occidentalis
• Juniperus phoenicea
• Juniperus virginiana
• Libocedrus plumosa
• Microbiota decussata
• Picea smithiana
• Platycladus orientalis
• Rheum rhabarbarum
• Scutellaria baicalensis
• Selaginella tamariscina
• Sequoiadendron giganteum

Cross-Links

• PubChem: 5281609
• NPASS: NPC222713
• ChEMBL: CHEMBL1208973
• LOTUS: LTS0173497
• wikiData: Q27068159