3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-6-[1-(4-hydroxyphenyl)ethyl]-2,3-dihydrochromen-4-one

Details

• Internal ID: 82cfac28-1f95-414e-a4ea-212375b94042
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-[1-(4-hydroxyphenyl)ethyl]-2,3-dihydrochromen-4-one
• SMILES (Canonical): CC(C1=CC=C(C=C1)O)C2=C(C3=C(C=C2O)OC(C(C3=O)O)C4=CC=C(C=C4)O)O
• SMILES (Isomeric): CC(C1=CC=C(C=C1)O)C2=C(C3=C(C=C2O)OC(C(C3=O)O)C4=CC=C(C=C4)O)O
• InChI: InChI=1S/C23H20O7/c1-11(12-2-6-14(24)7-3-12)18-16(26)10-17-19(20(18)27)21(28)22(29)23(30-17)13-4-8-15(25)9-5-13/h2-11,22-27,29H,1H3
• InChI Key: UIEDSGCUURBXKP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₀O₇
• Molecular Weight: 408.40 g/mol
• Exact Mass: 408.12090297 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 3.70

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	98.63%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.37%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	94.11%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.56%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.80%	85.14%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	92.31%	85.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.59%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.11%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.38%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.45%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.09%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.46%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.16%	96.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.41%	100.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	85.08%	83.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.97%	86.33%
CHEMBL2535	P11166	Glucose transporter	82.97%	98.75%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.48%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.34%	97.09%

Plants that contains it

• Corymbia citriodora

Cross-Links

• PubChem: 163077410
• LOTUS: LTS0191178
• wikiData: Q105273296