Dihydromorelloflavone

Details

• Internal ID: 4e3357c1-e7e7-4c54-932a-2c6f366bf203
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
• IUPAC Name: 8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
• SMILES (Canonical): C1C(OC2=C(C(=CC(=C2C1=O)O)O)C3C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)C6=CC(=C(C=C6)O)O
• SMILES (Isomeric): C1C(OC2=C(C(=CC(=C2C1=O)O)O)C3C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)C6=CC(=C(C=C6)O)O
• InChI: InChI=1S/C30H22O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-10,22,27,29,31-37H,11H2
• InChI Key: IMIXFUXOSFSXPC-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₂O₁₁
• Molecular Weight: 558.50 g/mol
• Exact Mass: 558.11621151 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: 4.20

Synonyms

• CHEMBL63792
• CHEBI:176047
• 3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
• 8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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	99.38%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.91%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.80%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.33%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.22%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.71%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.81%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.21%	98.95%
CHEMBL1929	P47989	Xanthine dehydrogenase	87.00%	96.12%
CHEMBL4208	P20618	Proteasome component C5	86.08%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.02%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	85.42%	83.82%
CHEMBL2535	P11166	Glucose transporter	83.78%	98.75%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.96%	85.11%
CHEMBL3401	O75469	Pregnane X receptor	81.40%	94.73%

Plants that contains it

• Garcinia dulcis
• Garcinia gardneriana
• Garcinia kola
• Garcinia multiflora
• Garcinia prainiana
• Garcinia spicata
• Garcinia subelliptica
• Garcinia thwaitesii

Cross-Links

• PubChem: 11467081
• LOTUS: LTS0085646
• wikiData: Q105115699