General Characteristics
2D structure
NatID 1635
Common Name NatID_1635
Molecular Formula C31H42O7
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 526.293 g/mol
Other names 190717-60-3

 

Representations
Smiles CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]23OC(C)(C)O[C@@H]2C[C@H]2[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]23C)C1
Inchi InChI=1S/C31H42O7/c1-15-13-20(35-26(33)16(15)2)17(3)31-22(37-27(4,5)38-31)14-19-23-18(10-12-28(19,31)6)29(7)21(32)9-8-11-30(29,34)25-24(23)36-25/h8-9,17-20,22-25,34H,10-14H2,1-7H3/t17-,18+,19+,20-,22-,23-,24+,25+,28+,29+,30+,31-/m1/s1
Inchi Key DZCWREMOGAGJTA-WCHMJYQUSA-N
3D Structure

 

Calculated Properties
clogP 4.26
TPSA 94.59
HBD 1
HBA 7
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 38
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10333 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