General Characteristics
2D structure
NatID 1425
Common Name NatID_1425
Molecular Formula C51H76O18
Chemical Class Steroids and steroid derivatives > Vitamin D and derivatives
Molecular Weight 976.503 g/mol
Other names 478272-80-9

 

Representations
Smiles CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](O[C@@H]1O[C@H](C)[C@@H](OC(C)=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]1OC(C)=O)C[C@H]1[C@@H]3C[C@@H]4O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@@H]4[C@@]3(C)CC[C@@H]12
Inchi InChI=1S/C51H76O18/c1-23-13-18-51(58-22-23)24(2)40-39(69-51)21-36-34-20-38(37-19-33(61-27(5)52)14-16-49(37,11)35(34)15-17-50(36,40)12)67-47-46(66-32(10)57)44(42(26(4)59-47)63-29(7)54)68-48-45(65-31(9)56)43(64-30(8)55)41(25(3)60-48)62-28(6)53/h23-26,33-48H,13-22H2,1-12H3/t23-,24+,25+,26-,33+,34-,35+,36+,37-,38+,39+,40+,41+,42-,43-,44+,45-,46-,47+,48+,49-,50+,51-/m1/s1
Inchi Key PDLVHRBJKFTOLX-CBNOTFNOSA-N
3D Structure

 

Calculated Properties
clogP 5.89
TPSA 213.18
HBD 0
HBA 18
Rotatable Bonds 10
Aromatic Rings 0
Heavy Atoms 69
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 18

 

Experiments
EID Source Semisynthetic? Confidence level References
10058 Solanum chrysotrichum No Low Zamilpa, A., Tortoriello, J., Navarro, V., Delgado, G., & Alvarez, L. (2002). Five New Steroidal Saponins from Solanum chrysotrichum Leaves and Their Antimycotic Activity. Journal of Natural Products, 65(12), 1815–1819. https://doi.org/10.1021/np020261h

 

Bioassay ID NPASS ID Target Activity type Activity