Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA011998
PROPERTIES
| NPAID | NPA011998 |
|---|---|
| CLUSTER ID | 710 |
| NODE ID | 621 |
| NAME | Asperjinone |
| FORMULA | C22H20O6 |
| MOLECULAR WEIGHT (Da) | 380.3960 |
| ACCURATE MASS (Da) | 380.1260 |
| ORIGIN ORGANISM TYPE | Fungus |
| ORIGIN GENUS | Aspergillus |
| ORIGIN SPECIES | terreus |
| InChIKey | NESQQMMROWJYSV-UHFFFAOYSA-N |
| InChI | InChI=1S/C22H20O6/c1-22(2)18(24)11-14-9-12(3-8-17(14)28-22)10-16-19(21(26)27-20(16)25)13-4-6-15(23)7-5-13/h3-9,18,23-24H,10-11H2,1-2H3 |
| SMILES | CC1(C)OC2=C(C=C(CC3=C(C4=CC=C(O)C=C4)C(=O)OC3=O)C=C2)CC1O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Liao, Wen-Ying; Shen, Chia-Ning; Lin, Li-Hua; Yang, Yu-Liang; Han, Hsin-Ying; Chen, Jing-Wei; Kuo, Sheng-Chu; Wu, Shih-Hsiung; Liaw, Chih-Chuang Asperjinone, a nor-neolignan, and terrein, a suppressor of ABCG2-expressing breast cancer cells, from thermophilic Aspergillus terreus Journal of Natural Products 2012 75 (4) 630-635. | ||
|---|---|---|---|
| DOI | 10.1021/np200866z | PMID | 22360613 |
REVISIONS
| VERSION | SMILES | CITATION | ||
|---|---|---|---|---|
| Original Isolation | CC1(C(O1)CC2=C(C=CC(=C2)CC3=C(C(=O)OC3=O)C4=CC=C(C=C4)O)O)C | Liao, Wen-Ying; Shen, Chia-Ning; Lin, Li-Hua; Yang, Yu-Liang; Han, Hsin-Ying; Chen, Jing-Wei; Kuo, Sheng-Chu; Wu, Shih-Hsiung; Liaw, Chih-Chuang Asperjinone, a nor-neolignan, and terrein, a suppressor of ABCG2-expressing breast cancer cells, from thermophilic Aspergillus terreus Journal of Natural Products 2012 75 (4) 630-635. DOI: 10.1021/np200866z PMID: 22360613 | ||
| 2 | CC1(C)OC2=C(C=C(CC3=C(C4=CC=C(O)C=C4)C(=O)OC3=O)C=C2)CC1O | Elyashberg, Mikhail; Blinov, Kirill; Molodtsov, Sergey; Williams, Antony J Structure revision of asperjinone using computer-assisted structure elucidation methods. Journal of Natural Products 2013 76 (1) 113-6. DOI: 10.1021/np300218g PMID: 23289877 | ||
