7,4'-Dihydroxy-3'-prenylflavan

Details

• Internal ID: 847352af-d9ed-46ad-a033-94d9fce914f8
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > 3-prenylated flavans
• IUPAC Name: 2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
• SMILES (Canonical): CC(=CCC1=C(C=CC(=C1)C2CCC3=C(O2)C=C(C=C3)O)O)C
• SMILES (Isomeric): CC(=CCC1=C(C=CC(=C1)C2CCC3=C(O2)C=C(C=C3)O)O)C
• InChI: InChI=1S/C20H22O3/c1-13(2)3-4-15-11-16(6-9-18(15)22)19-10-7-14-5-8-17(21)12-20(14)23-19/h3,5-6,8-9,11-12,19,21-22H,4,7,10H2,1-2H3
• InChI Key: HORNIGLAKNPZGF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₃
• Molecular Weight: 310.40 g/mol
• Exact Mass: 310.15689456 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 5.00

Synonyms

• 376361-96-5
• 7,4/'-Dihydroxy-3/'-prenylflavan
• 2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
• 2H-1-Benzopyran-7-ol, 3,4-dihydro-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-, (2S)-
• BQA36196
• AKOS032948316
• (2S)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
• B0005-476487

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	99.51%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.56%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.35%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.88%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.96%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.01%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.87%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.78%	93.40%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.78%	95.89%
CHEMBL2581	P07339	Cathepsin D	86.97%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.26%	94.73%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	85.82%	91.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.19%	99.17%
CHEMBL3438	Q05513	Protein kinase C zeta	84.10%	88.48%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.44%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.53%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.65%	92.62%
CHEMBL4208	P20618	Proteasome component C5	80.04%	90.00%

Plants that contains it

• Broussonetia papyrifera

Cross-Links

• PubChem: 21596128
• LOTUS: LTS0203860
• wikiData: Q105031492