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name Structure Reference Source Properties Activities Metabolism

(2S,3R,4S,5S,6R)-2-{[(3S,4R,4aS,5aR)-4-ethenyl-8-hydroxy-7-methoxy-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: AK319939

Synonym: None

IUPAC Name: [(2S,3R,4S,5S,6R)-2-[[(1R,15S,16R,17S)-16-ethenyl-5-hydroxy-4-methoxy-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=C(C=C(OC)C(O)=C4)[C@H]3C[C@H]21

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InChI: InChI=1S/C36H41NO14/c1-5-19-21-13-23-20-14-25(45-2)24(39)12-18(20)8-9-37(23)34(44)22(21)16-48-35(19)51-36-33(32(43)31(42)28(15-38)49-36)50-29(40)7-6-17-10-26(46-3)30(41)27(11-17)47-4/h5-7,10-12,14,16,19,21,23,28,31-33,35-36,38-39,41-43H,1,8-9,13,15H2,2-4H3/b7-6+/t19-,21+,23-,28-,31-,32+,33-,35+,36+/m1/s1

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InChIKey: XMVSNQFJQQVFKK-BRHZLXGISA-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: 711.7170000000001

TPSA？: 203.14

MolLogP？: 1.6925

Number of H-Donors: 5

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