7-Hydroxy-8-(3-hydroxy-3-methylbut-1-enyl)-2-phenyl-2,3-dihydrochromen-4-one

Details

• Internal ID: 5d563b16-b4b1-4297-ad89-950eca2cbadb
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavanones
• IUPAC Name: 7-hydroxy-8-(3-hydroxy-3-methylbut-1-enyl)-2-phenyl-2,3-dihydrochromen-4-one
• SMILES (Canonical): CC(C)(C=CC1=C(C=CC2=C1OC(CC2=O)C3=CC=CC=C3)O)O
• SMILES (Isomeric): CC(C)(C=CC1=C(C=CC2=C1OC(CC2=O)C3=CC=CC=C3)O)O
• InChI: InChI=1S/C20H20O4/c1-20(2,23)11-10-15-16(21)9-8-14-17(22)12-18(24-19(14)15)13-6-4-3-5-7-13/h3-11,18,21,23H,12H2,1-2H3
• InChI Key: HPQZEGWCCKIEHZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₄
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.13615911 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.90

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.01%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.04%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.67%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	96.64%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.49%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.43%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	88.47%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.26%	86.33%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	85.24%	80.78%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.65%	90.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.66%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.85%	97.09%

Plants that contains it

• Actaea racemosa
• Actaea simplex
• Piscidia piscipula

Cross-Links

• PubChem: 74323707
• LOTUS: LTS0169312
• wikiData: Q105179769