CHEBI:743 - pedilstatin

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ChEBI Name pedilstatin
ChEBI ID CHEBI:743
Definition A phorbol ester that is 4-deoxyphorbol in which the hydroxy groups at positions 12 and 13 have been replaced by octa-2,4-dienoyloxy and acetyloxy groups respectively.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C30H40O7
Net Charge 0
Average Mass 512.63440
Monoisotopic Mass 512.277
InChI InChI=1S/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3/b10-9+,12-11-/t18-,21-,22-,23+,26-,27-,29+,30-/m1/s1
InChIKey ALKHEZOKTHCOBM-GTBZSHDQSA-N
SMILES [H][C@@]12CC(CO)=C[C@@]3([H])[C@]4([H])C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)\C=C/C=C/CCC)[C@@H](C)[C@]3(O)[C@]1([H])C=C(C)C2=O
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
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ChEBI Ontology
Outgoing pedilstatin (CHEBI:743) has role plant metabolite (CHEBI:76924)
pedilstatin (CHEBI:743) is a acetate ester (CHEBI:47622)
pedilstatin (CHEBI:743) is a phorbol ester (CHEBI:37532)
pedilstatin (CHEBI:743) is a primary allylic alcohol (CHEBI:134394)
IUPAC Name
(1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)-9a-acetoxy-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl (2Z,4E)-octa-2,4-dienoate
Synonyms Sources
12-O-2Z,4E-Octadienoyl-4-deoxyphorbol 13-acetate KEGG COMPOUND
12-O-2Z,4E-Octadienoyl-4-deoxyphorbol 13-acetate KEGG COMPOUND
13-O-acetyl-12-O-(2'Z,4'E-octadienoyl)-4α-deoxyphorbol ChemIDplus
4-deoxy-4α-phorbol 13-acetate 12-(2Z,4E)-octa-2,4-dienoate ChEBI
Manual Xrefs Databases
C00003459 KNApSAcK
C09143 KEGG COMPOUND
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Registry Numbers Types Sources
70028-76-1 CAS Registry Number ChemIDplus
9307428 Reaxys Registry Number Reaxys
9307428 Beilstein Registry Number Beilstein
Citation Waiting for Citations Type Source
12350143 PubMed citation Europe PMC
Last Modified
10 July 2018