General Characteristics
2D structure
NatID 1424
Common Name NatID_1424
Molecular Formula C41H62O12
Chemical Class Steroids and steroid derivatives > Vitamin D and derivatives
Molecular Weight 746.424 g/mol
Other names 478272-79-6

 

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](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/C41H62O12/c1-20-10-15-41(46-19-20)21(2)34-33(53-41)18-30-28-17-32(31-16-27(48-23(4)42)11-13-39(31,8)29(28)12-14-40(30,34)9)52-38-37(51-26(7)45)36(50-25(6)44)35(22(3)47-38)49-24(5)43/h20-22,27-38H,10-19H2,1-9H3/t20-,21+,22-,27+,28-,29+,30+,31-,32+,33+,34+,35-,36+,37-,38+,39-,40+,41-/m1/s1
Inchi Key JDHYEYDMHGESJO-HUIGHNEHSA-N
3D Structure

 

Calculated Properties
clogP 5.90
TPSA 142.12
HBD 0
HBA 12
Rotatable Bonds 6
Aromatic Rings 0
Heavy Atoms 53
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 12

 

Experiments
EID Source Semisynthetic? Confidence level References
10057 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