General Characteristics
2D structure
NatID 1638
Common Name NatID_1638
Molecular Formula C28H38O7
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 486.262 g/mol
Other names 190731-20-5

 

Representations
Smiles CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)[C@H](O)C[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1
Inchi InChI=1S/C28H38O7/c1-13-11-18(34-24(31)14(13)2)15(3)28(33)20(30)12-17-21-16(8-10-25(17,28)4)26(5)19(29)7-6-9-27(26,32)23-22(21)35-23/h6-7,15-18,20-23,30,32-33H,8-12H2,1-5H3/t15-,16+,17+,18-,20-,21-,22+,23+,25+,26+,27+,28-/m1/s1
Inchi Key WWZWNFKARVGEKC-RABLHLSGSA-N
3D Structure

 

Calculated Properties
clogP 2.47
TPSA 116.59
HBD 3
HBA 7
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 35
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10336 Exodeconus maritima No Low Gil, R. R., Misico, R. I., Sotes, I. R., Oberti, J. C., Veleiro, A. S., & Burton, G. (1997). 16-Hydroxylated Withanolides from Exodeconus maritimus. Journal of Natural Products, 60(6), 568–572. https://doi.org/10.1021/np970048z

 

Bioassay ID NPASS ID Target Activity type Activity