NaturAr
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General Characteristics
NatID
1376
Common Name
NatID_1376
Molecular Formula
C22H28O7
Chemical Class
Prenol lipids > Terpene lactones
Molecular Weight
404.184 g/mol
Other names
Representations
Smiles
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C=C(\C)CO)[C@@H]12
Inchi
InChI=1S/C22H28O7/c1-12-6-7-17(27-16(5)24)14(3)10-19-21(15(4)22(26)29-19)18(8-12)28-20(25)9-13(2)11-23/h6,9-10,17-19,21,23H,4,7-8,11H2,1-3,5H3/b12-6+,13-9+,14-10-/t17-,18+,19-,21+/m0/s1
Inchi Key
WEDSOCSUZTUNGQ-NDCHMDHSSA-N
3D Structure
Download
Calculated Properties
clogP
2.55
TPSA
99.13
HBD
1
HBA
7
Rotatable Bonds
4
Aromatic Rings
0
Heavy Atoms
29
Aromatic Carbocycles
0
Aromatic Heterocycles
0
Number of NO
7
Experiments
EID
Source
Semisynthetic?
Confidence level
References
9842
Schkuhria pinnata
No
High
Pacciaroni, A. D. V., Sosa, V. E., Espinar, L. A., & Oberti, J. C. (1995). Sesquiterpene lactones from Schkuhria pinnata. Phytochemistry, 39(1), 127–131. https://doi.org/10.1016/0031-9422(94)00914-f
Bioassays
Bioassay ID
NPASS ID
Target
Activity type
Activity