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name Structure Reference Source Properties Activities Metabolism

(E)-N-[2-(acetyloxy)-3-oxo-1-phenyl-3-{[4,9,12-tris(acetyloxy)-2-(benzoyloxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹?.0?,?]heptadec-13-en-15-yl]oxy}propyl]benzenecarboximidic acid

AlkaPlorer ID: AK147090

Synonym: None

IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-triacetyloxy-15-[(2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Structure

SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(C)=O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)C2=CC=CC=C2)[C@]2(O)C[C@H](OC(=O)[C@H](OC(C)=O)[C@@H](N=C(O)C3=CC=CC=C3)C3=CC=CC=C3)C(C)=C1C2(C)C

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InChI: InChI=1S/C51H55NO16/c1-27-35(66-47(60)41(65-30(4)55)39(32-18-12-9-13-19-32)52-45(58)33-20-14-10-15-21-33)25-51(61)44(67-46(59)34-22-16-11-17-23-34)42-49(8,43(57)40(64-29(3)54)38(27)48(51,6)7)36(63-28(2)53)24-37-50(42,26-62-37)68-31(5)56/h9-23,35-37,39-42,44,61H,24-26H2,1-8H3,(H,52,58)/t35-,36-,37+,39-,40+,41+,42-,44-,49+,50-,51+/m0/s1

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InChIKey: WQUSBTYBTBXULJ-YUHJQDCISA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Taxus brevifolia Taxus Taxaceae Cupressales Pinopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 937.992

TPSA？: 236.92

MolLogP？: 5.452100000000007

Number of H-Donors: 2

Number of H-Acceptors: 16

RingCount: 7

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens KB Activity 16.0 % 10.1021/np50022a019
Homo sapiens KB ED50 2.0 10'-1 ug/ml 10.1021/np50056a017
Homo sapiens KB ED50 3.0 10'-2 ug/ml 10.1021/np50067a001
Mus musculus P388 T/C 100.0 % 10.1021/np50056a017
Mus musculus P388 T/C 104.0 % 10.1021/np50056a017
Mus musculus P388 T/C 105.0 % 10.1021/np50056a017
None Astrocyte ED50 0.03 ug ml-1 10.1021/np50022a019

Metabolism Information