General Characteristics
2D structure
NatID 1601
Common Name NatID_1601
Molecular Formula C29H38O7
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 498.262 g/mol
Other names 293731-91-6

 

Representations
Smiles CO[C@@]12C[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@@H]3CC[C@@](O)([C@@H]([C@H]4CC(C)=C(C)C(=O)O4)CO1)[C@]32C
Inchi InChI=1S/C29H38O7/c1-15-11-21(35-24(31)16(15)2)20-14-34-29(33-5)13-19-17(18-8-10-27(20,32)26(18,29)4)12-23-28(36-23)9-6-7-22(30)25(19,28)3/h6-7,17-21,23,32H,8-14H2,1-5H3/t17-,18-,19-,20+,21+,23+,25-,26-,27+,28+,29-/m0/s1
Inchi Key HUDQCGDJEFJNAU-XXCGSHFZSA-N
3D Structure

 

Calculated Properties
clogP 3.49
TPSA 94.59
HBD 1
HBA 7
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 36
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10290 Jaborosa caulescens var. bipinnatifida No Low Nicotra, V. E., Gil, R. R., Oberti, J. C., & Burton, G. (2007). Withanolides with Phytotoxic Activity from Jaborosa caulescens var. caulescens and J. caulescens var. bipinnatifida. Journal of Natural Products, 70(5), 808–812. https://doi.org/10.1021/np070030g

 

Bioassay ID NPASS ID Target Activity type Activity