General Characteristics
2D structure
NatID 267
Common Name Chemical transformation of Bacchotricuneatin A
Molecular Formula C20H26O4
Chemical Class Naphthopyrans
Molecular Weight 330.183 g/mol
Other names

 

Representations
Smiles C[C@]12C[C@H](c3ccoc3)OC[C@@H]1CC[C@@]13COC(=O)[C@@H]1CCC[C@@H]32
Inchi InChI=1S/C20H26O4/c1-19-9-16(13-6-8-22-10-13)23-11-14(19)5-7-20-12-24-18(21)15(20)3-2-4-17(19)20/h6,8,10,14-17H,2-5,7,9,11-12H2,1H3/t14-,15-,16+,17+,19-,20+/m0/s1
Inchi Key AYCMMSGIYHDUSS-YGPNDZQQSA-N
3D Structure

 

Calculated Properties
clogP 4.12
TPSA 48.67
HBD 0
HBA 4
Rotatable Bonds 1
Aromatic Rings 1
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9432 Baccharis spicata No Very High González-Coloma, A., Guadaño, A., Tonn, C. E., & Sosa, M. E. (2005). Antifeedant/Insecticidal Terpenes from Asteraceae and Labiatae Species Native to Argentinean Semi-arid Lands. Zeitschrift Für Naturforschung C, 60(11–12), 855–861. https://doi.org/10.1515/znc-2005-11-1207 Gallardo, O. V., Tonn, C. E., Nieto, M., Morales, G. B., & Giordano, O. S. (1996). BioactiveNeo-Clerodane Diterpenoids TowardTenebrio MolitorLarvae fromTeucrium nudicauleH. andBaccharis spicata(Lam.) Beill. Natural Product Letters, 8(3), 189–197. https://doi.org/10.1080/10575639608044893

 

Bioassay ID NPASS ID Target Activity type Activity