General Characteristics
2D structure
NatID 669
Common Name 3β,5α-dihidroxicóstico
Molecular Formula C15H22O4
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 266.152 g/mol
Other names

 

Representations
Smiles C=C(C(=O)O)[C@H]1CC[C@]2(C)CC[C@@H](O)C(=C)[C@@]2(O)C1
Inchi InChI=1S/C15H22O4/c1-9(13(17)18)11-4-6-14(3)7-5-12(16)10(2)15(14,19)8-11/h11-12,16,19H,1-2,4-8H2,3H3,(H,17,18)/t11-,12+,14+,15-/m0/s1
Inchi Key FCBNTAJEZHMKMS-MXYBEHONSA-N
3D Structure

 

Calculated Properties
clogP 1.88
TPSA 77.76
HBD 3
HBA 3
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 19
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9929 Tessaria absinthioides No High Kurina Sanz, M. B., Donadel, O. J., Rossomando, P. C., Tonn, C. E., & Guerreiro, E. (1997). Sesquiterpenes from Tessaria absinthioides. Phytochemistry, 44(5), 897–900. https://doi.org/10.1016/s0031-9422(96)00590-0

 

Bioassay ID NPASS ID Target Activity type Activity