2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide

Details

• Internal ID: 7661135b-cdea-45f7-a536-4f0d0214f3ae
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide
• SMILES (Canonical): COC1=CC(=CC2=C1OC(C2C(=O)NCCC3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)OC)C=CC(=O)NCCC5=CC=C(C=C5)O
• SMILES (Isomeric): COC1=CC(=CC2=C1OC(C2C(=O)NCCC3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)OC)C=CC(=O)NCCC5=CC=C(C=C5)O
• InChI: InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)
• InChI Key: DROXVBRNXCRUHP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₆N₂O₈
• Molecular Weight: 624.70 g/mol
• Exact Mass: 624.24716611 g/mol
• Topological Polar Surface Area (TPSA): 147.00 Ų
• XlogP: 4.90

Synonyms

• 80510-06-1
• (2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(E)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide
• CHEBI:182825
• rel-(2R,3R)-2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(1E)-3-[[2-(4-hydroxyphenyl)ethyl]amino]-3-oxo-1-propen-1-yl]-7-methoxy-3-benzofurancarboxamide
• 2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzouran-3-carboxamide

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	99.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.77%	96.09%
CHEMBL2179	P04062	Beta-glucocerebrosidase	95.51%	85.31%
CHEMBL2581	P07339	Cathepsin D	93.42%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.29%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.27%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.18%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.55%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.44%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.13%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.55%	97.14%
CHEMBL236	P41143	Delta opioid receptor	88.84%	99.35%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.27%	96.00%
CHEMBL2535	P11166	Glucose transporter	86.68%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	86.46%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.28%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.16%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.06%	95.89%
CHEMBL233	P35372	Mu opioid receptor	85.93%	97.93%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.82%	89.67%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	84.82%	89.33%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	83.76%	96.67%
CHEMBL1255126	O15151	Protein Mdm4	82.65%	90.20%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	82.46%	97.03%
CHEMBL4208	P20618	Proteasome component C5	82.24%	90.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.85%	97.21%
CHEMBL3194	P02766	Transthyretin	80.93%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	80.34%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.04%	100.00%

Plants that contains it

• Cannabis sativa
• Capsicum annuum
• Hibiscus cannabinus
• Hyoscyamus niger
• Tribulus terrestris
• Xylopia aethiopica

Cross-Links

• PubChem: 338256
• LOTUS: LTS0087037
• wikiData: Q104987559