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Aquifoliunine E-I

AlkaPlorer ID: AK061199

Synonym: '(-)-Aquifoliunine E-I'

IUPAC Name: [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] benzoate

Structure

SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)C1=CC=CN=C1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O

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InChI: InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(56-23(4)46)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(60-38(51)27-14-11-10-12-15-27)29-33(57-24(5)47)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3/t20-,21-,29+,31-,32-,33+,34-,35+,36-,40-,41-,42+,43-/m0/s1

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InChIKey: KEGLSEMSUHHFTM-CRCCJMMFSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Monteverdia ilicifolia Monteverdia Celastraceae Celastrales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 867.8540000000003

TPSA？: 252.75

MolLogP？: 2.327400000000001

Number of H-Donors: 1

Number of H-Acceptors: 19

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Leishmania amazonensis Leishmania amazonensis IC50 100000.0 nM 10.1021/np300077r
Leishmania chagasi Leishmania chagasi IC50 1400.0 nM 10.1021/np300077r
Trypanosoma cruzi Trypanosoma cruzi IC50 41900.0 nM 10.1021/np300077r
None ADMET IC50 1847000.0 nM 10.1021/np300077r
None Unchecked Ratio IC50 44.0 None 10.1021/np300077r

Metabolism Information