General Characteristics
2D structure
NatID 661
Common Name Methyl 18-hydroxygrindelic acid
Molecular Formula C21H34O4
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 350.246 g/mol
Other names

 

Representations
Smiles COC(=O)C[C@]1(C)CC[C@@]2(O1)C(C)=CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CO
Inchi InChI=1S/C21H34O4/c1-15-7-8-16-18(2,14-22)9-6-10-20(16,4)21(15)12-11-19(3,25-21)13-17(23)24-5/h7,16,22H,6,8-14H2,1-5H3/t16-,18-,19-,20-,21+/m0/s1
Inchi Key MMJMGOIGFQALOP-RKFFNLMFSA-N
3D Structure

 

Calculated Properties
clogP 4.01
TPSA 55.76
HBD 1
HBA 4
Rotatable Bonds 3
Is eRo5 No
Aromatic Rings 0
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4
Is bRo5 No

 

Experiments
EID Source Semisynthetic? Confidence level References
9634 Grindelia chiloensis No Very 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