General Characteristics
2D structure
NatID 1634
Common Name NatID_1634
Molecular Formula C30H38O7
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 510.262 g/mol
Other names 190717-58-9

 

Representations
Smiles CC(=O)O[C@H]1C[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]2(C)/C1=C(\C)[C@H]1CC(C)=C(C)C(=O)O1
Inchi InChI=1S/C30H38O7/c1-14-12-20(36-27(33)15(14)2)16(3)24-21(35-17(4)31)13-19-23-18(9-11-28(19,24)5)29(6)22(32)8-7-10-30(29,34)26-25(23)37-26/h7-8,18-21,23,25-26,34H,9-13H2,1-6H3/b24-16+/t18-,19-,20+,21-,23+,25-,26-,28-,29-,30-/m0/s1
Inchi Key LNGNKHSYFSLHKD-CZVCFZMLSA-N
3D Structure

 

Calculated Properties
clogP 3.99
TPSA 102.43
HBD 1
HBA 7
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 37
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10332 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