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name Structure Reference Source Properties Activities Metabolism

(1S,4S,5R,6R,9S,10R,12R,14R)-4-(acetyloxy)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-6-yl 2-(2-aminobenzamido)benzoate

AlkaPlorer ID: AK103977

Synonym: None

IUPAC Name: [(1S,4S,5R,6R,9S,10R,12R,14R)-4-acetyloxy-7-(acetyloxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-[(2-aminobenzoyl)amino]benzoate

Structure

SMILES: CC(=O)OCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](OC(C)=O)[C@@]3(O)[C@@H]1OC(=O)C1=CC=CC=C1NC(=O)C1=CC=CC=C1N)[C@H](C)C[C@@H]1[C@H]2C1(C)C

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InChI: InChI=1S/C38H42N2O9/c1-19-17-37-20(2)15-27-30(36(27,5)6)26(31(37)43)16-23(18-47-21(3)41)33(38(37,46)32(19)48-22(4)42)49-35(45)25-12-8-10-14-29(25)40-34(44)24-11-7-9-13-28(24)39/h7-14,16-17,20,26-27,30,32-33,46H,15,18,39H2,1-6H3,(H,40,44)/t20-,26+,27-,30+,32+,33-,37+,38-/m1/s1

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InChIKey: XGDQLBVXHZZHMQ-OXHJOSHZSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Euphorbia cornigera Euphorbia Euphorbiaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 670.759

TPSA？: 171.32000000000002

MolLogP？: 4.656000000000003

Number of H-Donors: 3

Number of H-Acceptors: 10

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Biomphalaria glabrata Biomphalaria glabrata LC50 0.0183 ug.mL-1 10.1016/j.ejmech.2009.03.019

Metabolism Information