Succedaneaflavanone

Details

• Internal ID: d2b7a2ae-413b-4225-bc1c-35723e64f1c2
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavanones
• IUPAC Name: (2S)-6-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
• SMILES (Canonical): C1C(OC2=C(C1=O)C(=C(C(=C2)O)C3=C(C4=C(C=C3O)OC(CC4=O)C5=CC=C(C=C5)O)O)O)C6=CC=C(C=C6)O
• SMILES (Isomeric): C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)C3=C(C4=C(C=C3O)O[C@@H](CC4=O)C5=CC=C(C=C5)O)O)O)C6=CC=C(C=C6)O
• InChI: InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)21-9-17(33)25-23(39-21)11-19(35)27(29(25)37)28-20(36)12-24-26(30(28)38)18(34)10-22(40-24)14-3-7-16(32)8-4-14/h1-8,11-12,21-22,31-32,35-38H,9-10H2/t21-,22-/m0/s1
• InChI Key: LJHQEYHSSFSFCF-VXKWHMMOSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₂O₁₀
• Molecular Weight: 542.50 g/mol
• Exact Mass: 542.12129689 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: 4.50

Synonyms

• 57291-00-6
• CHEMBL456858
• DTXSID90972808
• (2S)-6-[(2S)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-4-OXO-2,3,4A,8A-TETRAHYDROCHROMEN-6-YL]-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)CHROMAN-4-ONE
• (2S)-6-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chroman-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one
• 5,5',7,7'-Tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro-4H,4'H-[6,6'-bi-1-benzopyran]-4,4'-dione

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	98.96%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.24%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.82%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.60%	94.45%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	90.47%	85.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.13%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.66%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.93%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.03%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.69%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.38%	90.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.13%	93.40%
CHEMBL3194	P02766	Transthyretin	82.80%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.49%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.52%	96.09%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.25%	83.10%

Plants that contains it

• Garcinia multiflora

Cross-Links

• PubChem: 12114301
• LOTUS: LTS0254706
• wikiData: Q82956632