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Aflatrem

AlkaPlorer ID: AK033769

Synonym: 'Aflatrem', 'alpha,alpha-Dimethylallylpaspalinine'

IUPAC Name: (1S,4R,5S,16S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-12-(2-methylbut-3-en-2-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one

Structure

SMILES: C=CC(C)(C)C1=C2C3=C(NC2=CC=C1)[C@@]1(C)[C@@H](CC[C@@]2(O)C4=CC(=O)[C@@H]5O[C@@]4(CC[C@@]21C)OC5(C)C)C3

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InChI: InChI=1S/C32H39NO4/c1-8-27(2,3)20-10-9-11-21-24(20)19-16-18-12-13-31(35)23-17-22(34)26-28(4,5)37-32(23,36-26)15-14-29(31,6)30(18,7)25(19)33-21/h8-11,17-18,26,33,35H,1,12-16H2,2-7H3/t18-,26-,29+,30+,31+,32-/m0/s1

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InChIKey: YVDJBQQJIDPRKP-SLUQHKSNSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Aspergillus flavus Aspergillus Aspergillaceae Eurotiales Eurotiomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 501.6670000000004

TPSA？: 71.55

MolLogP？: 5.785900000000005

Number of H-Donors: 2

Number of H-Acceptors: 4

RingCount: 7

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Rattus norvegicus GABA-A receptor; anion channel IC50 4300.0 nM 10.1016/0960-894X(95)00021-K

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT005205 CC(C)=CCOP(=O)(O)OP(=O)(O)O.CC1(C)O[C@@]23CC[C@@]4(C)[C@@](O)(CC[C@H]5Cc6c([nH]c7ccccc67)[C@@]54C)C2=CC(=O)[C@@H]1O3>>C=CC(C)(C)c1cccc2[nH]c3c(c12)C[C@@H]1CC[C@@]2(O)C4=CC(=O)[C@@H]5O[C@@]4(CC[C@]2(C)[C@@]31C)OC5(C)C RXN-15739