3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 0a70f5ee-e385-4be0-b4b1-0f17668707fc
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=CC(=CC2=C1OC(C2COC(=O)C=CC3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)O)OC)CCCOC(=O)C=CC5=CC(=C(C=C5)O)OC
• SMILES (Isomeric): COC1=CC(=CC2=C1O[C@H]([C@H]2COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)O)OC)CCCOC(=O)/C=C/C5=CC(=C(C=C5)O)OC
• InChI: InChI=1S/C40H40O12/c1-46-33-19-24(7-12-30(33)41)9-15-37(44)50-17-5-6-26-18-28-29(23-51-38(45)16-10-25-8-13-31(42)34(20-25)47-2)39(52-40(28)36(21-26)49-4)27-11-14-32(43)35(22-27)48-3/h7-16,18-22,29,39,41-43H,5-6,17,23H2,1-4H3/b15-9+,16-10+/t29-,39-/m0/s1
• InChI Key: OVFZHMPISOASDF-IBPFXGGYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₀O₁₂
• Molecular Weight: 712.70 g/mol
• Exact Mass: 712.25197671 g/mol
• Topological Polar Surface Area (TPSA): 159.00 Ų
• XlogP: 6.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.93%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.88%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.90%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.36%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.21%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.13%	94.45%
CHEMBL3194	P02766	Transthyretin	93.86%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.52%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.83%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.63%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	89.78%	91.49%
CHEMBL2581	P07339	Cathepsin D	89.06%	98.95%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	87.36%	80.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.34%	97.09%
CHEMBL2535	P11166	Glucose transporter	83.14%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	83.03%	94.73%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.59%	85.31%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.34%	95.89%
CHEMBL5028	O14672	ADAM10	81.77%	97.50%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.28%	89.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.41%	92.62%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.21%	86.92%

Plants that contains it

• Durio zibethinus
• Hibiscus taiwanensis

Cross-Links

• PubChem: 160107987
• LOTUS: LTS0162624
• wikiData: Q105200695