General Characteristics
2D structure
NatID 1184
Common Name NatID_1184
Molecular Formula C20H22O6
Chemical Class Naphthopyrans
Molecular Weight 358.142 g/mol
Other names

 

Representations
Smiles C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1[C@H](O)C[C@@]13COC(=O)C1=CCC[C@@H]32
Inchi InChI=1S/C20H22O6/c1-19-8-14(11-5-6-24-9-11)26-18(23)16(19)13(21)7-20-10-25-17(22)12(20)3-2-4-15(19)20/h3,5-6,9,13-16,21H,2,4,7-8,10H2,1H3/t13-,14-,15-,16+,19-,20-/m1/s1
Inchi Key HCFZFECEGOZSEN-OQTPBVATSA-N
3D Structure

 

Calculated Properties
clogP 2.53
TPSA 85.97
HBD 1
HBA 6
Rotatable Bonds 1
Aromatic Rings 1
Heavy Atoms 26
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9437 Baccharis spicata No Very High 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