Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA005378
PROPERTIES
| NPAID | NPA005378 |
|---|---|
| CLUSTER ID | 26 |
| NODE ID | 25 |
| NAME | Pestalazine B |
| FORMULA | C37H38N6O4 |
| MOLECULAR WEIGHT (Da) | 630.7490 |
| ACCURATE MASS (Da) | 630.2955 |
| ORIGIN ORGANISM TYPE | Fungus |
| ORIGIN GENUS | Pestalotiopsis |
| ORIGIN SPECIES | theae |
| InChIKey | FLILMUWNSSCRIC-OHSSISEWSA-N |
| InChI | InChI=1S/C37H38N6O4/c1-21(2)16-29-35(47)43-31(34(46)40-29)19-37(25-13-7-8-14-26(25)41-36(37)43)42-20-23(24-12-6-9-15-30(24)42)18-28-33(45)38-27(32(44)39-28)17-22-10-4-3-5-11-22/h3-15,20-21,27-29,31,36,41H,16-19H2,1-2H3,(H,38,45)(H,39,44)(H,40,46)/t27-,28+,29-,31+,36-,37+/m1/s1 |
| SMILES | CC(C)C[C@H]1NC(=O)[C@@H]2C[C@]3(N4C=C(C[C@@H]5NC(=O)[C@@H](CC6=CC=CC=C6)NC5=O)C5=CC=CC=C54)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 | Nelson BM; Loach RP; Schiesser S; Movassaghi M Concise total synthesis of (+)-asperazine A and (+)-pestalazine B. Organic & Biomolecular Chemistry 2018 16 (2) 202-207. DOI: 10.1039/c7ob02985c PMID: 29243756 | ||
|---|---|---|---|
| CITATION 2 | Pérez-Balado C; de Lera AR Concise total synthesis and structural revision of (+)-pestalazine B. Organic & Biomolecular Chemistry 2010 8 (22) 5179-86. DOI: 10.1039/c0ob00531b PMID: 20848034 | ||
REVISIONS
| VERSION | SMILES | CITATION | ||
|---|---|---|---|---|
| Original Isolation | CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N1)CC2=CN(C3=CC=CC=C32)[C@]45C[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(N4C=C(C[C@@H]5NC(=O)[C@@H](CC6=CC=CC=C6)NC5=O)C5=CC=CC=C54)C4=CC=CC=C4N[C@@H]3N2C1=O | Pérez-Balado C; de Lera AR Concise total synthesis and structural revision of (+)-pestalazine B. Organic & Biomolecular Chemistry 2010 8 (22) 5179-86. DOI: 10.1039/c0ob00531b PMID: 20848034 | ||
