General Characteristics
2D structure
NatID 488
Common Name 15 hydroxybacrilactone
Molecular Formula C20H26O7
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 378.168 g/mol
Other names 188831-07-4

 

Representations
Smiles C[C@@H]1[C@H](O)C[C@@]23COC(=O)C2=CC[C@H](O)[C@@H]3[C@@]1(C)CCC1=CC(O)OC1=O
Inchi InChI=1S/C20H26O7/c1-10-14(22)8-20-9-26-18(25)12(20)3-4-13(21)16(20)19(10,2)6-5-11-7-15(23)27-17(11)24/h3,7,10,13-16,21-23H,4-6,8-9H2,1-2H3/t10-,13+,14-,15?,16-,19+,20-/m1/s1
Inchi Key GMGAHTBITASRRA-AYLSUALRSA-N
3D Structure

 

Calculated Properties
clogP 0.83
TPSA 113.29
HBD 3
HBA 7
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 27
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9749 Baccharis crispa No Very High Ceñal, J. P., Giordano, O. S., Rossomando, P. C., & Tonn, C. E. (1997). Neoclerodane Diterpenes from Baccharis crispa. Journal of Natural Products, 60(5), 490–492. https://doi.org/10.1021/np970003y

 

Bioassay ID NPASS ID Target Activity type Activity