Lespeflorin C1

Details

• Internal ID: 8bdd087a-44e0-48cc-a844-a0c6c784af5c
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxy-dihydrochalcones
• IUPAC Name: (2S)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one
• SMILES (Canonical): CC(=CCC1=CC(=C(C=C1O)O)C(=O)C(CC2=CC=C(C=C2)O)O)C
• SMILES (Isomeric): CC(=CCC1=CC(=C(C=C1O)O)C(=O)[C@H](CC2=CC=C(C=C2)O)O)C
• InChI: InChI=1S/C20H22O5/c1-12(2)3-6-14-10-16(18(23)11-17(14)22)20(25)19(24)9-13-4-7-15(21)8-5-13/h3-5,7-8,10-11,19,21-24H,6,9H2,1-2H3/t19-/m0/s1
• InChI Key: CKTWDPLSBZYVGK-IBGZPJMESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₅
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.14672380 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 4.40

Synonyms

• CHEMBL554068

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
CHEMBL2581	P07339	Cathepsin D	98.55%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.11%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.43%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.86%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.87%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.45%	99.17%
CHEMBL2535	P11166	Glucose transporter	90.05%	98.75%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	89.91%	91.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.27%	96.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.31%	95.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.00%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.00%	86.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.49%	93.10%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.64%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.20%	85.14%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.69%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.58%	95.56%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.40%	85.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.22%	90.24%
CHEMBL4208	P20618	Proteasome component C5	80.45%	90.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.27%	92.29%

Plants that contains it

• Lespedeza floribunda

Cross-Links

• PubChem: 25243249
• LOTUS: LTS0197129
• wikiData: Q104962792