2-[3-[(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-6-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxychromen-4-one

Details

• Internal ID: 79cd1032-1710-471e-b678-6af60c9c976f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
• IUPAC Name: 2-[3-[(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-6-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxychromen-4-one
• SMILES (Canonical): C1C(OC2=C(C1=O)C(=C(C(=C2)O)C3=C(C(=CC(=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)O)O)O)C6=CC(=C(C=C6)O)O
• SMILES (Isomeric): C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)C3=C(C(=CC(=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)O)O)O)C6=CC(=C(C=C6)O)O
• InChI: InChI=1S/C30H20O12/c31-13-6-17(34)27-19(36)8-23(42-24(27)7-13)12-3-14(29(39)21(38)5-12)26-18(35)10-25-28(30(26)40)20(37)9-22(41-25)11-1-2-15(32)16(33)4-11/h1-8,10,22,31-35,38-40H,9H2/t22-/m0/s1
• InChI Key: KAOHGZUSXZTSLI-QFIPXVFZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₀O₁₂
• Molecular Weight: 572.50 g/mol
• Exact Mass: 572.09547607 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 4.10

Synonyms

There are no found synonyms.

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	99.85%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.89%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.69%	89.00%
CHEMBL3194	P02766	Transthyretin	96.48%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.52%	99.15%
CHEMBL1929	P47989	Xanthine dehydrogenase	92.69%	96.12%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.68%	99.23%
CHEMBL2581	P07339	Cathepsin D	92.02%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.90%	97.09%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	91.26%	85.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.94%	93.40%
CHEMBL1978	P11511	Cytochrome P450 19A1	90.79%	91.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.59%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.93%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.95%	90.71%
CHEMBL3038469	P24941	CDK2/Cyclin A	87.56%	91.38%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.08%	95.78%
CHEMBL3438	Q05513	Protein kinase C zeta	86.86%	88.48%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	84.93%	95.20%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.99%	96.21%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.42%	95.64%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	82.01%	83.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.87%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.61%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.49%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.42%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.15%	85.14%

Plants that contains it

• Dicranoloma robustum

Cross-Links

• PubChem: 163185561
• LOTUS: LTS0221634
• wikiData: Q105382917