General Characteristics
2D structure
NatID 1421
Common Name NatID_1421
Molecular Formula C54H84O22
Chemical Class Prenol lipids > Triterpenoids
Molecular Weight 1084.545 g/mol
Other names 70116-72-2

 

Representations
Smiles C=C(C)CCC[C@]1(C)OC(=O)[C@]23CC=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC(=O)[C@H]13
Inchi InChI=1S/C54H84O22/c1-23(2)11-10-16-53(8)44-27(57)19-52(7)26-12-13-31-50(4,5)32(15-17-51(31,6)25(26)14-18-54(44,52)49(66)76-53)72-48-43(33(59)28(58)22-68-48)75-45-37(63)36(62)40(24(3)69-45)73-47-39(65)42(35(61)30(21-56)71-47)74-46-38(64)41(67-9)34(60)29(20-55)70-46/h14,24,26,28-48,55-56,58-65H,1,10-13,15-22H2,2-9H3/t24-,26-,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46+,47+,48+,51-,52+,53+,54-/m1/s1
Inchi Key PWCVLJONKQJHOG-JGFCLFGWSA-N
3D Structure

 

Calculated Properties
clogP -0.21
TPSA 328.74
HBD 10
HBA 22
Rotatable Bonds 15
Aromatic Rings 0
Heavy Atoms 76
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 22

 

Experiments
EID Source Semisynthetic? Confidence level References
10054 Hemerodromia spectabilis No Low Chludil, H. D., Muniain, C. C., Seldes, A. M., & Maier, M. S. (2002). Cytotoxic and Antifungal Triterpene Glycosides from the Patagonian Sea Cucumber Hemoiedema spectabilis. Journal of Natural Products, 65(6), 860–865. https://doi.org/10.1021/np0106236

 

Bioassay ID NPASS ID Target Activity type Activity