4d-81E-7VO5

26-membered macrolactone cyclized by Pim TE. Analogue of the product of action of Pim TE polyketide chain release by intramolecular cyclidation or direct hydrolysis

General

Type : Polyketide, Macrolide

Chemical_Nomenclature : (1~{R},3~{S},5~{E},7~{S},11~{R},13~{E},15~{E},17~{E},19~{E},21~{R},23~{S},24~{R},25~{S})-11,24-dimethyl-1,3,7,21,25-pentakis(oxidanyl)-10,27-dioxabicyclo[21.3.1]heptacosa-5,13,15,17,19-pentaen-9-one

Canonical SMILES : C[C@@H]1C\/C=C\/C=C\/C=C\/C=C\/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C\/C=C\/[C@H](CC(=O)O1)O)O)O)O)C)O

InChI : InChI=1S\/C27H40O8\/c1-19-11-8-6-4-3-5-7-9-12-21(28)15-25-20(2)24(31)18-27(33,35-25)17-23(30)14-10-13-22(29)16-26(32)34-19\/h3-10,12-13,19-25,28-31,33H,11,14-18H2,1-2H3\/b4-3+,7-5+,8-6+,12-9+,13-10+\/t19-,20-,21+,22-,23+,24+,25+,27-\/m1\/s1

InChIKey : HPNUEFYWFLZIDL-RYQDMBGZSA-N

Other name(s) : 81E  ||  Compound 4d  ||  2-hydro-3-hydroxy-4,5-desepoxy-12-decarboxy-12-methyl pimaricin macrolactone  ||  (1R,3S,5E,7S,11R,13E,15E,17E,19E,21R,23S,24R,25S)-11,24-dimethyl-1,3,7,21,25-pentakis(oxidanyl)-10,27-dioxabicyclo[21.3.1]heptacosa-5,13,15,17,19-pentaen-9-one


MW : 492.60

Formula : C27H40O8

CAS_number :

PubChem :

UniChem : HPNUEFYWFLZIDL-RYQDMBGZSA-N

Target

Families : 4d-81E-7VO5 ligand of proteins in family
Thioesterase

Structure :
7VO5

Protein :
9actn-f1cla7

References (1)

Title : Structural and Mechanistic Insights into Chain Release of the Polyene PKS Thioesterase Domain - Zhou_2022_ACS.Catal_12_762
Author(s) : Zhou Y , Tao W , Qi Z , Wei J , Shi T , Kang Q , Zheng J , Zhao Y , Bai L
Ref : ACS Catal , 12 :762 , 2022
Abstract :
PubMedSearch : Zhou_2022_ACS.Catal_12_762
PubMedID:
Gene_locus related to this paper: 9actn-f1cla7