General Characteristics
2D structure
NatID 599
Common Name NatID_599
Molecular Formula C28H38O5
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 454.272 g/mol
Other names

 

Representations
Smiles CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1
Inchi InChI=1S/C28H38O5/c1-15-13-21(32-24(30)16(15)2)17(3)27(31)12-9-19-18-14-23-28(33-23)10-6-7-22(29)26(28,5)20(18)8-11-25(19,27)4/h6-7,17-21,23,31H,8-14H2,1-5H3/t17-,18+,19+,20+,21-,23-,25+,26+,27+,28-/m1/s1
Inchi Key VAPIOEVNHJBIKG-FNMGNDPVSA-N
3D Structure

 

Calculated Properties
clogP 4.52
TPSA 76.13
HBD 1
HBA 5
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 33
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9908 Jaborosa leucotricha No High Lavie, D., Gottlieb, H. E., Pestchanker, M. J., & Giordano, O. S. (1986). Jaborosalactone L, a withanolide from Jaborosa leucotricha. Phytochemistry, 25(7), 1765–1766. https://doi.org/10.1016/s0031-9422(00)81259-5

 

Bioassay ID NPASS ID Target Activity type Activity