(2R,3S)-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one

Details

• Internal ID: 7a2acec4-0614-4864-a3b3-4f7d327da288
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > 8-prenylated flavans > 8-prenylated flavanones
• IUPAC Name: (2R,3S)-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
• SMILES (Canonical): CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(C(O2)C3=CC=CC=C3)O)C
• SMILES (Isomeric): CC(=CCC1=C2C(=C(C=C1O)O)C(=O)[C@H]([C@H](O2)C3=CC=CC=C3)O)C
• InChI: InChI=1S/C20H20O5/c1-11(2)8-9-13-14(21)10-15(22)16-17(23)18(24)19(25-20(13)16)12-6-4-3-5-7-12/h3-8,10,18-19,21-22,24H,9H2,1-2H3/t18-,19-/m1/s1
• InChI Key: ATJOIGKHVRPLSM-RTBURBONSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₅
• Molecular Weight: 340.40 g/mol
• Exact Mass: 340.13107373 g/mol
• Topological Polar Surface Area (TPSA): 87.00 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	98.50%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.08%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	95.12%	94.73%
CHEMBL2581	P07339	Cathepsin D	93.64%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.42%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.45%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.96%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	84.05%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.41%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.23%	89.00%

Plants that contains it

• Glycyrrhiza lepidota

Cross-Links

• PubChem: 162994758
• LOTUS: LTS0069396
• wikiData: Q104918458