Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA016710
PROPERTIES
| NPAID | NPA016710 |
|---|---|
| CLUSTER ID | 26 |
| NODE ID | 25 |
| NAME | Pestalazine A |
| FORMULA | C37H38N6O4 |
| MOLECULAR WEIGHT (Da) | 630.7490 |
| ACCURATE MASS (Da) | 630.2955 |
| ORIGIN ORGANISM TYPE | Fungus |
| ORIGIN GENUS | Pestalotiopsis |
| ORIGIN SPECIES | theae |
| InChIKey | CIHFVQYZXGNBQA-IMIXLYSASA-N |
| InChI | InChI=1S/C37H38N6O4/c1-20(2)15-29-35(47)43-30(34(46)41-29)18-37(24-12-6-7-14-26(24)42-36(37)43)25-13-8-11-23-22(19-38-31(23)25)17-28-33(45)39-27(32(44)40-28)16-21-9-4-3-5-10-21/h3-14,19-20,27-30,36,38,42H,15-18H2,1-2H3,(H,39,45)(H,40,44)(H,41,46)/t27-,28+,29-,30+,36-,37-/m1/s1 |
| SMILES | CC(C)C[C@H]1NC(=O)[C@@H]2C[C@]3(C4=CC=CC5=C4NC=C5C[C@@H]4NC(=O)[C@@H](CC5=CC=CC=C5)NC4=O)C4=CC=CC=C4N[C@@H]3N2C1=O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Ding, Gang; Jiang, Lihua; Guo, Liangdong; Chen, Xulin; Zhang, Hua; Che, Yongsheng Pestalazines and Pestalamides, Bioactive Metabolites from the Plant Pathogenic Fungus Pestalotiopsis theae Journal of Natural Products 2008 71 (11) 1861-1865. | ||
|---|---|---|---|
| DOI | 10.1021/np800357g | PMID | 18855443 |
SYNTHESES
| CITATION 1 | Loach RP; Fenton OS; Movassaghi M Concise Total Synthesis of (+)-Asperazine, (+)-Pestalazine A, and (+)-iso-Pestalazine A. Structure Revision of (+)-Pestalazine A. Journal of the American Chemical Society 2016 138 (3) 1057-64. DOI: 10.1021/jacs.5b12392 PMID: 26726924 | ||
|---|---|---|---|
REVISIONS
| VERSION | SMILES | CITATION | ||
|---|---|---|---|---|
| Original Isolation | CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N1)CC2=CNC3=C2C=CC=C3C45C[C@H]6C(=O)N[C@@H](C(=O)N6[C@H]4NC7=CC=CC=C57)CC8=CC=CC=C8 | Ding, Gang; Jiang, Lihua; Guo, Liangdong; Chen, Xulin; Zhang, Hua; Che, Yongsheng Pestalazines and Pestalamides, Bioactive Metabolites from the Plant Pathogenic Fungus Pestalotiopsis theae Journal of Natural Products 2008 71 (11) 1861-1865. DOI: 10.1021/np800357g PMID: 18855443 | ||
| 2 | CC(C)C[C@H]1NC(=O)[C@@H]2C[C@]3(C4=CC=CC5=C4NC=C5C[C@@H]4NC(=O)[C@@H](CC5=CC=CC=C5)NC4=O)C4=CC=CC=C4N[C@@H]3N2C1=O | Loach RP; Fenton OS; Movassaghi M Concise Total Synthesis of (+)-Asperazine, (+)-Pestalazine A, and (+)-iso-Pestalazine A. Structure Revision of (+)-Pestalazine A. Journal of the American Chemical Society 2016 138 (3) 1057-64. DOI: 10.1021/jacs.5b12392 PMID: 26726924 | ||
