(2S)-N-[(2R)-1-[(1R,9R,10S,11R,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanamide

Details

• Internal ID: 96004d7b-2127-4a2d-a469-9cfbc1794122
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: (2S)-N-[(2R)-1-[(1R,9R,10S,11R,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanamide
• SMILES (Canonical): CCC(C)(C(=O)NC1CCCN1C(=O)C2C(C3(C(C2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC=C(C=C5)OC)C6=CC=CC=C6)O
• SMILES (Isomeric): CC[C@@](C)(C(=O)N[C@H]1CCCN1C(=O)[C@@H]2[C@H]([C@]3([C@@H]([C@@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC=C(C=C5)OC)C6=CC=CC=C6)O
• InChI: InChI=1S/C36H42N2O9/c1-6-34(2,42)33(41)37-27-13-10-18-38(27)31(39)30-28(21-11-8-7-9-12-21)36(22-14-16-23(44-3)17-15-22)32(40)35(30,43)29-25(46-5)19-24(45-4)20-26(29)47-36/h7-9,11-12,14-17,19-20,27-28,30,32,40,42-43H,6,10,13,18H2,1-5H3,(H,37,41)/t27-,28-,30+,32-,34+,35+,36+/m1/s1
• InChI Key: AISWAKZPXBFYDF-JZHGAZJOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₂N₂O₉
• Molecular Weight: 646.70 g/mol
• Exact Mass: 646.28903092 g/mol
• Topological Polar Surface Area (TPSA): 147.00 Ų
• XlogP: 3.30

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	99.11%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.78%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.14%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.73%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.30%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.54%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.87%	97.14%
CHEMBL4208	P20618	Proteasome component C5	92.06%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.96%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.92%	94.45%
CHEMBL5203	P33316	dUTP pyrophosphatase	91.03%	99.18%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.32%	92.62%
CHEMBL1902	P62942	FK506-binding protein 1A	89.78%	97.05%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.15%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.29%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.23%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.92%	91.07%
CHEMBL5028	O14672	ADAM10	84.75%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.19%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.75%	99.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.19%	93.99%
CHEMBL221	P23219	Cyclooxygenase-1	82.62%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.43%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.80%	96.00%
CHEMBL4531	P17931	Galectin-3	80.15%	96.90%

Plants that contains it

• Aglaia elaeagnoidea

Cross-Links

• PubChem: 162943665
• LOTUS: LTS0129371
• wikiData: Q104667693