6,7-Dihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one

Details

• Internal ID: 628bd5a6-c926-4a9d-9228-3d62c72f1082
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6,7-dihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one
• SMILES (Canonical): C1C(C(CC2=C1C(=O)C=C(O2)CCC3=CC=CC=C3)O)O
• SMILES (Isomeric): C1C(C(CC2=C1C(=O)C=C(O2)CCC3=CC=CC=C3)O)O
• InChI: InChI=1S/C17H18O4/c18-14-8-12(7-6-11-4-2-1-3-5-11)21-17-10-16(20)15(19)9-13(14)17/h1-5,8,15-16,19-20H,6-7,9-10H2
• InChI Key: KWVBDMMXVYZIIS-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₄
• Molecular Weight: 286.32 g/mol
• Exact Mass: 286.12050905 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.40

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	97.96%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.68%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.09%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.86%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	85.27%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.17%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.34%	94.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.53%	95.50%

Plants that contains it

• Aquilaria sinensis

Cross-Links

• PubChem: 73084124
• LOTUS: LTS0204216
• wikiData: Q105147120