General Characteristics
2D structure
NatID 1654
Common Name NatID_1654
Molecular Formula C28H38O7
Chemical Class Steroids and steroid derivatives > Oxosteroids
Molecular Weight 486.262 g/mol
Other names 643752-91-4

 

Representations
Smiles C[C@]12C[C@H]([C@H]3C[C@H]4C[C@]3(O)[C@@]3(C)CC[C@H]5C(=C43)C[C@@H](O)[C@@]3(O)CC=CC(=O)[C@]53C)O[C@@H](O)[C@@]1(C)O2
Inchi InChI=1S/C28H38O7/c1-23-9-7-16-15(11-20(30)27(32)8-5-6-19(29)25(16,27)3)21(23)14-10-17(28(23,33)12-14)18-13-24(2)26(4,35-24)22(31)34-18/h5-6,14,16-18,20,22,30-33H,7-13H2,1-4H3/t14-,16-,17+,18+,20+,22+,23-,24-,25-,26+,27-,28+/m0/s1
Inchi Key FCBFPZFFVNKVFG-XWGHPRLRSA-N
3D Structure

 

Calculated Properties
clogP 2.16
TPSA 119.75
HBD 4
HBA 7
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 35
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10354 Jaborosa bergii No Low Nicotra, V. E., Gil, R. R., Vaccarini, C., Oberti, J. C., & Burton, G. (2003). 15,21-Cyclowithanolides from Jaborosa bergii. Journal of Natural Products, 66(11), 1471–1475. https://doi.org/10.1021/np030248c

 

Bioassay ID NPASS ID Target Activity type Activity