NaturAr
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General Characteristics
NatID
417
Common Name
7β -hydroxy-8(17)-dehydrogrindelic acid
Molecular Formula
C20H32O4
Chemical Class
Prenol lipids > Sesquiterpenoids
Molecular Weight
336.230 g/mol
Other names
Representations
Smiles
C=C1[C@@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12C[C@@](C)(CC(=O)O)CO2
Inchi
InChI=1S/C20H32O4/c1-13-14(21)9-15-17(2,3)7-6-8-19(15,5)20(13)11-18(4,12-24-20)10-16(22)23/h14-15,21H,1,6-12H2,2-5H3,(H,22,23)/t14-,15-,18+,19-,20+/m0/s1
Inchi Key
WYOFVHAOPXOHSZ-WOCWYEKDSA-N
3D Structure
Download
Calculated Properties
clogP
3.78
TPSA
66.76
HBD
2
HBA
3
Rotatable Bonds
2
Aromatic Rings
0
Heavy Atoms
24
Aromatic Carbocycles
0
Aromatic Heterocycles
0
Number of NO
4
Experiments
EID
Source
Semisynthetic?
Confidence level
References
9825
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
Bioassays
Bioassay ID
NPASS ID
Target
Activity type
Activity