methyl (2R,3S,4R)-6,8-dimethoxy-2-(4-methoxyphenyl)-4-[(2R)-2-[[(2S)-2-methylbutanoyl]amino]pyrrolidine-1-carbonyl]-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylate

Details

• Internal ID: 2390d8f8-6607-44fc-9d68-2ec247e3150a
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: methyl (2R,3S,4R)-6,8-dimethoxy-2-(4-methoxyphenyl)-4-[(2R)-2-[[(2S)-2-methylbutanoyl]amino]pyrrolidine-1-carbonyl]-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylate
• SMILES (Canonical): CCC(C)C(=O)NC1CCCN1C(=O)C2C(C(OC3=C(C2=O)C(=CC(=C3)OC)OC)(C4=CC=C(C=C4)OC)C(=O)OC)C5=CC=CC=C5
• SMILES (Isomeric): CC[C@H](C)C(=O)N[C@H]1CCCN1C(=O)[C@@H]2[C@H]([C@@](OC3=C(C2=O)C(=CC(=C3)OC)OC)(C4=CC=C(C=C4)OC)C(=O)OC)C5=CC=CC=C5
• InChI: InChI=1S/C37H42N2O9/c1-7-22(2)34(41)38-29-14-11-19-39(29)35(42)31-32(23-12-9-8-10-13-23)37(36(43)47-6,24-15-17-25(44-3)18-16-24)48-28-21-26(45-4)20-27(46-5)30(28)33(31)40/h8-10,12-13,15-18,20-22,29,31-32H,7,11,14,19H2,1-6H3,(H,38,41)/t22-,29+,31+,32+,37-/m0/s1
• InChI Key: GWJSQMGBQCXDSY-KGCQXIOTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₂N₂O₉
• Molecular Weight: 658.70 g/mol
• Exact Mass: 658.28903092 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: 6.10

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	99.08%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.60%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.06%	98.95%
CHEMBL4208	P20618	Proteasome component C5	97.16%	90.00%
CHEMBL205	P00918	Carbonic anhydrase II	96.67%	98.44%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.42%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.16%	85.14%
CHEMBL240	Q12809	HERG	94.33%	89.76%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.95%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.10%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.00%	97.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.98%	96.38%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.71%	92.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.29%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.96%	97.09%
CHEMBL5203	P33316	dUTP pyrophosphatase	88.00%	99.18%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.75%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.94%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.05%	93.00%
CHEMBL261	P00915	Carbonic anhydrase I	85.98%	96.76%
CHEMBL340	P08684	Cytochrome P450 3A4	85.92%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.64%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.45%	95.89%
CHEMBL2535	P11166	Glucose transporter	84.60%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.38%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.71%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.20%	93.99%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.39%	95.71%

Plants that contains it

• Aglaia forbesii

Cross-Links

• PubChem: 102403464
• LOTUS: LTS0082494
• wikiData: Q105022450