1-hydroxy-N-[4-[(4-hydroxy-2-methylbut-2-enoyl)amino]butyl]-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide

Details

• Internal ID: 05e9413d-97b7-4633-a9c2-3f4e8f1b79af
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes > Stilbene glycosides
• IUPAC Name: 1-hydroxy-N-[4-[(4-hydroxy-2-methylbut-2-enoyl)amino]butyl]-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide
• SMILES (Canonical): CC(=CCO)C(=O)NCCCCNC(=O)C1C(C2(C(C1(C3=C(O2)C=C(C=C3OC)OC)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)OC)C6=CC=CC=C6
• SMILES (Isomeric): CC(=CCO)C(=O)NCCCCNC(=O)C1C(C2(C(C1(C3=C(O2)C=C(C=C3OC)OC)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)OC)C6=CC=CC=C6
• InChI: InChI=1S/C42H52N2O14/c1-23(16-19-45)37(50)43-17-8-9-18-44-38(51)33-31(24-10-6-5-7-11-24)42(25-12-14-26(53-2)15-13-25)40(57-39-36(49)35(48)34(47)30(22-46)56-39)41(33,52)32-28(55-4)20-27(54-3)21-29(32)58-42/h5-7,10-16,20-21,30-31,33-36,39-40,45-49,52H,8-9,17-19,22H2,1-4H3,(H,43,50)(H,44,51)
• InChI Key: AVAKDVULNKXCEJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₅₂N₂O₁₄
• Molecular Weight: 808.90 g/mol
• Exact Mass: 808.34185434 g/mol
• Topological Polar Surface Area (TPSA): 235.00 Ų
• XlogP: 1.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.97%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.68%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.36%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.72%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	93.84%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.43%	86.33%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	91.82%	89.44%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	91.72%	85.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.58%	99.17%
CHEMBL4208	P20618	Proteasome component C5	89.05%	90.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.12%	94.08%
CHEMBL340	P08684	Cytochrome P450 3A4	86.91%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.50%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	85.35%	94.73%
CHEMBL5028	O14672	ADAM10	85.04%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.93%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.23%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.90%	95.89%
CHEMBL2535	P11166	Glucose transporter	82.13%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.98%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.88%	91.07%
CHEMBL221	P23219	Cyclooxygenase-1	81.84%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.74%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.86%	93.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.81%	89.67%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.71%	94.62%

Plants that contains it

• Aglaia spectabilis

Cross-Links

• PubChem: 73809400
• LOTUS: LTS0073793
• wikiData: Q104919261