General Characteristics
2D structure
NatID 1423
Common Name NatID_1423
Molecular Formula C40H60O12
Chemical Class Steroids and steroid derivatives > Vitamin D and derivatives
Molecular Weight 732.408 g/mol
Other names 478272-78-5

 

Representations
Smiles CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](O[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(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/C40H60O12/c1-20-9-14-40(46-18-20)21(2)34-32(52-40)17-29-27-16-31(30-15-26(47-22(3)41)10-12-38(30,7)28(27)11-13-39(29,34)8)51-37-36(50-25(6)44)35(49-24(5)43)33(19-45-37)48-23(4)42/h20-21,26-37H,9-19H2,1-8H3/t20-,21+,26+,27-,28+,29+,30-,31+,32+,33-,34+,35+,36-,37+,38-,39+,40-/m1/s1
Inchi Key QYBNLYVMQXAIQI-UQXWJWIFSA-N
3D Structure

 

Calculated Properties
clogP 5.51
TPSA 142.12
HBD 0
HBA 12
Rotatable Bonds 6
Aromatic Rings 0
Heavy Atoms 52
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 12

 

Experiments
EID Source Semisynthetic? Confidence level References
10056 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