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CHEBI:65345 - PX-866

Default Structure
ChEBI IDCHEBI:65345
ChEBI NamePX-866
Stars
DefinitionAn organic heterotetracyclic compound that is obtained from wortmanin via aminolysis of its furan ring by diallyl amine.
Last Modified30 July 2012
Submittermwilliams
DownloadsMolfile
FormulaC29H35NO8
Net Charge0
Average Mass525.598
Monoisotopic Mass525.23627
SMILES[H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)C(O)=C2/C(=C\N(CC=C)CC=C)C(=O)O[C@H](COC)[C@@]21C
InChIInChI=1S/C29H35NO8/c1-7-11-30(12-8-2)14-17-23-26(34)25(33)22-18-9-10-20(32)28(18,4)13-19(37-16(3)31)24(22)29(23,5)21(15-36-6)38-27(17)35/h7-8,14,18-19,21,34H,1-2,9-13,15H2,3-6H3/b17-14+/t18-,19+,21+,28-,29-/m0/s1
InChIKeyQIUASFSNWYMDFS-NILGECQDSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor  An inhibitor of phosphatidylinositol 3-kinase, EC 2.7.1.137, a family of related enzymes capable of phosphorylating the 3 position hydroxy group of the inositol ring of a phosphatidylinositol.
ChEBI Ontology
Outgoing Relation(s)
PX-866 (CHEBI:65345) has functional parent wortmannin (CHEBI:52289)
PX-866 (CHEBI:65345) has role EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor (CHEBI:50914)
PX-866 (CHEBI:65345) is a acetate ester (CHEBI:47622)
PX-866 (CHEBI:65345) is a organic heterotetracyclic compound (CHEBI:38163)
PX-866 (CHEBI:65345) is a tertiary amino compound (CHEBI:50996)
PX-866 (CHEBI:65345) is a δ-lactone (CHEBI:18946)
IUPAC Name 
(1E,4S,4aR,5R,6aS,9aR)-1-{[di(prop-2-en-1-yl)amino]methylidene}-11-hydroxy-4-(methoxymethyl)-4a,6a-dimethyl-2,7,10-trioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodecahydroindeno[4,5-h]isochromen-5-yl acetate
Registry NumbersSources
Reaxys:12534000Reaxys