NatID | 419 |
Common Name | 6-Oxogrindelic Acid |
Molecular Formula | C20H30O4 |
Chemical Class | Prenol lipids > Diterpenoids |
Molecular Weight | 334.214 g/mol |
Other names |
Smiles | CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)O)O2 |
Inchi | InChI=1S/C20H30O4/c1-13-11-14(21)16-17(2,3)7-6-8-19(16,5)20(13)10-9-18(4,24-20)12-15(22)23/h11,16H,6-10,12H2,1-5H3,(H,22,23)/t16-,18-,19-,20+/m0/s1 |
Inchi Key | JVIYPGBZCHMRSE-FRYIKTPZSA-N |
3D Structure |
clogP | 4.13 |
TPSA | 63.60 |
HBD | 1 |
HBA | 3 |
Rotatable Bonds | 2 |
Aromatic Rings | 0 |
Heavy Atoms | 24 |
Aromatic Carbocycles | 0 |
Aromatic Heterocycles | 0 |
Number of NO | 4 |
EID | Source | Semisynthetic? | Confidence level | References |
---|---|---|---|---|
9821 | Grindelia chiloensis | No | High | de los A. Mesurado, M., Arias Cassará, M. L., Misico, R., Bardón, A., Ybarra, M. I., & Cartagena, E. (2017). A New Depigmenting-Antifungal Methylated Grindelane from Grindelia chiloensis. Chemistry & Biodiversity, 14(5), e1600426. Portico. https://doi.org/10.1002/cbdv.201600426 |
Bioassay ID | NPASS ID | Target | Activity type | Activity |
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