General Characteristics
2D structure
NatID 1427
Common Name NatID_1427
Molecular Formula C33H50O8
Chemical Class Steroids and steroid derivatives > Vitamin D and derivatives
Molecular Weight 574.351 g/mol
Other names 478272-82-1

 

Representations
Smiles CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](OC(C)=O)C[C@H]1[C@@H]3C[C@@H]4O[C@@]5(OC[C@H](C)C[C@@H]5OC(C)=O)[C@@H](C)[C@@H]4[C@@]3(C)CC[C@@H]12
Inchi InChI=1S/C33H50O8/c1-17-12-29(40-21(5)36)33(37-16-17)18(2)30-28(41-33)15-25-23-14-27(39-20(4)35)26-13-22(38-19(3)34)8-10-31(26,6)24(23)9-11-32(25,30)7/h17-18,22-30H,8-16H2,1-7H3/t17-,18+,22+,23-,24+,25+,26-,27+,28+,29+,30+,31-,32+,33+/m1/s1
Inchi Key WANHQRZXVMDVFF-XBWKSDHRSA-N
3D Structure

 

Calculated Properties
clogP 5.45
TPSA 97.36
HBD 0
HBA 8
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 41
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
10060 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