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3'-methoxyaglaroxin A 1-O-acetate

AlkaPlorer ID: AK059917

Synonym: None

IUPAC Name: [(10S,11R,12R,13S,14R)-14-(3,4-dimethoxyphenyl)-12-(dimethylcarbamoyl)-10-hydroxy-8-methoxy-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-trien-11-yl] acetate

Structure

SMILES: COC1=CC=C([C@@]23OC4=CC5=C(OCO5)C(OC)=C4[C@]2(O)[C@H](OC(C)=O)[C@H](C(=O)N(C)C)[C@H]3C2=CC=CC=C2)C=C1OC

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InChI: InChI=1S/C32H33NO10/c1-17(34)42-29-24(30(35)33(2)3)25(18-10-8-7-9-11-18)32(19-12-13-20(37-4)21(14-19)38-5)31(29,36)26-22(43-32)15-23-27(28(26)39-6)41-16-40-23/h7-15,24-25,29,36H,16H2,1-6H3/t24-,25-,29-,31+,32+/m1/s1

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InChIKey: NDXZPZLQQNLZFC-CPZZKNJMSA-N

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Source

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

Properties Information

Molecule Weight: 591.6130000000003

TPSA？: 122.22

MolLogP？: 3.350100000000001

Number of H-Donors: 1

Number of H-Acceptors: 10

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens HUVEC ED50 0.5 ug ml-1 10.1021/np060428x
Homo sapiens LNCaP ED50 0.3 ug ml-1 10.1021/np060428x
Homo sapiens Lu1 ED50 0.5 ug ml-1 10.1021/np060428x
Homo sapiens MCF7 ED50 0.8 ug ml-1 10.1021/np060428x

Metabolism Information