Morusyunnansins E

Details

• Internal ID: fbb388ef-3f2e-41fb-b803-bad73ff1bd1d
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > 8-prenylated flavans
• IUPAC Name: 4-[(2S)-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol
• SMILES (Canonical): CC(=CCC1=C(C=CC2=C1OC(CC2)C3=C(C=C(C=C3)O)O)OC)CO
• SMILES (Isomeric): C/C(=C\CC1=C(C=CC2=C1O[C@@H](CC2)C3=C(C=C(C=C3)O)O)OC)/CO
• InChI: InChI=1S/C21H24O5/c1-13(12-22)3-7-17-19(25-2)9-4-14-5-10-20(26-21(14)17)16-8-6-15(23)11-18(16)24/h3-4,6,8-9,11,20,22-24H,5,7,10,12H2,1-2H3/b13-3+/t20-/m0/s1
• InChI Key: ZWYKFLRPPQSGJI-BBYTVTEQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₅
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.16237386 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: 3.80

Synonyms

• Morusyunnansins E
• BDBM50364137

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.35%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.29%	91.11%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	95.71%	91.79%
CHEMBL1951	P21397	Monoamine oxidase A	93.91%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.33%	99.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.54%	93.99%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.59%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.31%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.96%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.11%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.63%	86.33%
CHEMBL2535	P11166	Glucose transporter	88.32%	98.75%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.36%	89.05%
CHEMBL217	P14416	Dopamine D2 receptor	85.68%	95.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.07%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.51%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.50%	92.94%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.07%	89.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.51%	92.62%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.49%	95.78%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	83.27%	95.71%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	82.64%	100.00%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.58%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.98%	94.00%
CHEMBL4581	P52732	Kinesin-like protein 1	80.79%	93.18%
CHEMBL1937	Q92769	Histone deacetylase 2	80.28%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.08%	94.45%

Plants that contains it

• Morus notabilis

Cross-Links

• PubChem: 57333039
• NPASS: NPC276212
• ChEMBL: CHEMBL1951403