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10-acetylaglain B

AlkaPlorer ID: AK058646

Synonym: '4-Epiaglain A', 'Aglain A', '(+)-Aglain A', '(-)-10-O-Acetylaglain B', '4-epiaglain', '(-)-4-Epiaglain A', '10-O-Acetylaglain B'

IUPAC Name: [(1R,9R,10S,11R,12S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-[(2S)-2-(2-methylbutanoylamino)pyrrolidine-1-carbonyl]-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl] acetate

Structure

SMILES: CCC(C)C(O)=N[C@@H]1CCCN1C(=O)[C@@H]1[C@@H](C2=CC=CC=C2)[C@]2(C3=CC=C(OC)C=C3)OC3=CC(OC)=CC(OC)=C3[C@@]1(O)[C@@H]2OC(C)=O

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InChI: InChI=1S/C38H44N2O9/c1-7-22(2)34(42)39-30-14-11-19-40(30)35(43)33-31(24-12-9-8-10-13-24)38(25-15-17-26(45-4)18-16-25)36(48-23(3)41)37(33,44)32-28(47-6)20-27(46-5)21-29(32)49-38/h8-10,12-13,15-18,20-22,30-31,33,36,44H,7,11,14,19H2,1-6H3,(H,39,42)/t22?,30-,31+,33-,36-,37-,38-/m0/s1

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InChIKey: HCNJABPCRMQADU-OIDMKLBVSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Aglaia elliptica Aglaia Meliaceae Sapindales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 672.7750000000002

TPSA？: 136.35000000000002

MolLogP？: 5.484300000000006

Number of H-Donors: 2

Number of H-Acceptors: 9

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
None Unchecked IC50 5000.0 nM 10.1016/j.bmcl.2006.09.084

Metabolism Information