General Characteristics
2D structure
NatID 248
Common Name 2,19;15,16-Diepoxy-neo-clerodan-3,13(16),14-trien-18-oic acid,(1S,4R,5S,6R,8R)-5-[2-(Furan-3-yl)ethyl]-4,5-dimethyl-9-oxatricyclo[6.2.2.01,6]dodec-11-ene-11-carboxylic acid
Molecular Formula C20H26O4
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 330.183 g/mol
Other names 2,19 15,16-Diepoxy-neo-clerodan-3,13(16),14-trien-18-oic acid,(1S,4R,5S,6R,8R)-5-[2-(Furan-3-yl)ethyl]-4,5-dimethyl-9-oxatricyclo[6.2.2.01,6]dodec-11-ene-11-carboxylic acid

 

Representations
Smiles C[C@@H]1CC[C@@]23CO[C@@H](C=C2C(=O)O)C[C@@H]3[C@@]1(C)CCc1ccoc1
Inchi InChI=1S/C20H26O4/c1-13-3-7-20-12-24-15(9-16(20)18(21)22)10-17(20)19(13,2)6-4-14-5-8-23-11-14/h5,8-9,11,13,15,17H,3-4,6-7,10,12H2,1-2H3,(H,21,22)/t13-,15+,17-,19+,20-/m1/s1
Inchi Key YNNJQADRYQOWDM-SYOYXXOUSA-N
3D Structure

 

Calculated Properties
clogP 4.06
TPSA 59.67
HBD 1
HBA 3
Rotatable Bonds 4
Aromatic Rings 1
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9138 Baccharis flabellata No Very High Juan Hikawczuk, V. E., Rossomando, P. C., Giordano, O. S., & Saad, J. R. (2002). neo-Clerodane diterpenoids from Baccharis flabellata. Phytochemistry, 61(4), 389–394. https://doi.org/10.1016/s0031-9422(02)00241-8

 

Bioassay ID NPASS ID Target Activity type Activity