NaturAr
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General Characteristics
NatID
1362
Common Name
NatID_1362
Molecular Formula
C32H54O5
Chemical Class
Prenol lipids > Terpene glycosides
Molecular Weight
518.397 g/mol
Other names
651025-51-3
Representations
Smiles
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@H]([C@]4(C)CC[C@@H](C(C)(C)O)O4)CC[C@]23C)C1(C)C
Inchi
InChI=1S/C32H54O5/c1-19(33)36-24-12-14-29(6)22(27(24,2)3)11-16-30(7)23(29)18-21(34)26-20(10-15-31(26,30)8)32(9)17-13-25(37-32)28(4,5)35/h20-26,34-35H,10-18H2,1-9H3/t20-,21+,22-,23+,24-,25-,26-,29-,30+,31+,32-/m0/s1
Inchi Key
NHBJTOHJGLCSIU-CPBCUCJJSA-N
3D Structure
Download
Calculated Properties
clogP
6.28
TPSA
75.99
HBD
2
HBA
5
Rotatable Bonds
3
Aromatic Rings
0
Heavy Atoms
37
Aromatic Carbocycles
0
Aromatic Heterocycles
0
Number of NO
5
Experiments
EID
Source
Semisynthetic?
Confidence level
References
9742
Ibicella lutea
No
Very High
Simirgiotis, M. J., Jiménez, C., Rodríguez, J., Giordano, O. S., & Tonn, C. E. (2003). New Dammarane Triterpenes from the Aerial Parts of Ibicella lutea Grown in Argentina. Journal of Natural Products, 66(12), 1586–1592. https://doi.org/10.1021/np030273i
Bioassays
Bioassay ID
NPASS ID
Target
Activity type
Activity