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crassicauline A

AlkaPlorer ID: AK010835

Synonym: '', 'Crassicauline A', '(1alpha,6alpha,14alpha,16beta)-8-(acetyloxy)-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate'

IUPAC Name: [(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

Structure

SMILES: CCN1C[C@]2(COC)CC[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)C1=CC=C(OC)C=C1

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InChI: InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3/t22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,33+,34-,35+/m1/s1

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InChIKey: GAZDXIGXYWVWQX-QVAFJCLZSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Aconitum carmichaelii Aconitum Ranunculaceae Ranunculales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 643.7740000000003

TPSA？: 122.22

MolLogP？: 2.7151000000000023

Number of H-Donors: 1

Number of H-Acceptors: 11

RingCount: 7

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Tribolium castaneum Tribolium castaneum Activity 39.59 % 10.1021/jf104879h
Tribolium castaneum Tribolium castaneum Activity 53.83 % 10.1021/jf104879h
Tribolium castaneum Tribolium castaneum Activity 78.36 % 10.1021/jf104879h
Tribolium castaneum Tribolium castaneum Activity 89.73 % 10.1021/jf104879h
Tribolium castaneum Tribolium castaneum Activity 97.81 % 10.1021/jf104879h
Tribolium castaneum Tribolium castaneum EC50 1134.5 ppm 10.1021/jf104879h

Metabolism Information