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name Structure Reference Source Properties Activities Metabolism

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

AlkaPlorer ID: AK147319

Synonym: None

IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9-diacetyloxy-15-[(2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoyl]oxy-1,12-dihydroxy-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[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(C)=O)[C@@H](N=C(O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](O)C(=O)[C@]12C)C3(C)C

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InChI: InChI=1S/C49H53NO15/c1-26-33(63-45(58)39(62-28(3)52)37(30-17-11-8-12-18-30)50-43(56)31-19-13-9-14-20-31)24-49(59)42(64-44(57)32-21-15-10-16-22-32)40-47(7,41(55)38(54)36(26)46(49,5)6)34(61-27(2)51)23-35-48(40,25-60-35)65-29(4)53/h8-22,33-35,37-40,42,54,59H,23-25H2,1-7H3,(H,50,56)/t33-,34-,35+,37-,38+,39+,40-,42-,47+,48-,49+/m0/s1

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InChIKey: TYGGBZFXLTZBPR-XOVTVWCYSA-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: 895.955

TPSA？: 230.85

MolLogP？: 4.881300000000003

Number of H-Donors: 3

Number of H-Acceptors: 15

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 1.0 10'-2 ug/ml 10.1021/np50067a001
None Astrocyte ED50 0.01 ug ml-1 10.1021/np50022a019

Metabolism Information