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name Structure Reference Source Properties Activities Metabolism

(2S,3R,4S,5S,6R)-2-{[(3S,4R,4aS,5aR)-4-ethenyl-7,8-dihydroxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3H-2-oxa-12-azatetraphen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

AlkaPlorer ID: AK325487

Synonym: None

IUPAC Name: [(2S,3R,4S,5S,6R)-2-[[(1R,15S,16R,17S)-16-ethenyl-4,5-dihydroxy-11-oxo-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-15-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Structure

SMILES: C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/C2=CC(OC)=C(O)C(OC)=C2)OC=C2C(=O)N3CCC4=CC(O)=C(O)C=C4[C@H]3C[C@H]21

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InChI: InChI=1S/C35H39NO14/c1-4-18-20-12-22-19-13-24(39)23(38)11-17(19)7-8-36(22)33(44)21(20)15-47-34(18)50-35-32(31(43)30(42)27(14-37)48-35)49-28(40)6-5-16-9-25(45-2)29(41)26(10-16)46-3/h4-6,9-11,13,15,18,20,22,27,30-32,34-35,37-39,41-43H,1,7-8,12,14H2,2-3H3/b6-5+/t18-,20+,22-,27-,30-,31+,32-,34+,35+/m1/s1

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InChIKey: XJUWVEYHINVAMP-VTZGOXSTSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Alangium longiflorum Alangium Cornaceae Cornales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 697.6900000000002

TPSA？: 214.14

MolLogP？: 1.3894999999999995

Number of H-Donors: 6

Number of H-Acceptors: 14

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 Activity None None 10.1021/acs.jnatprod.8b00411
Homo sapiens KB Activity None None 10.1021/acs.jnatprod.8b00411
Homo sapiens MCF7 Activity None None 10.1021/acs.jnatprod.8b00411
Homo sapiens MDA-MB-231 Activity None None 10.1021/acs.jnatprod.8b00411
None Unchecked Activity None None 10.1021/acs.jnatprod.8b00411

Metabolism Information