NatID | 1133 |
Common Name | NatID_1133 |
Molecular Formula | C22H28O8 |
Chemical Class | Prenol lipids > Terpene lactones |
Molecular Weight | 420.178 g/mol |
Other names |
Smiles | CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@H](O3)[C@](C)(O)C[C@@H]2OC(=O)C=C(C)C)OC1=O |
Inchi | InChI=1S/C22H28O8/c1-12(2)8-18(24)28-16-10-22(5,26)17-6-7-21(4,30-17)9-15-19(16)14(20(25)29-15)11-27-13(3)23/h8-9,16-17,26H,6-7,10-11H2,1-5H3/b15-9+/t16-,17-,21+,22+/m0/s1 |
Inchi Key | YEAMHTXHQKLSML-JZDYHBAKSA-N |
3D Structure |
clogP | 2.26 |
TPSA | 108.36 |
HBD | 1 |
HBA | 8 |
Rotatable Bonds | 4 |
Aromatic Rings | 0 |
Heavy Atoms | 30 |
Aromatic Carbocycles | 0 |
Aromatic Heterocycles | 0 |
Number of NO | 8 |
EID | Source | Semisynthetic? | Confidence level | References |
---|---|---|---|---|
9316 | Vernonanthura pinguis | No | Unknown | Borkosky, S., Bardón, A., Catalán, C. A. N., Díaz, J. G., & Herz, W. (1997). Glaucolides, hirsutinolides and other sesquiterpene lactones from Vernonanthura pinguis. Phytochemistry, 44(3), 465–470. https://doi.org/10.1016/s0031-9422(96)00481-5 |
Bioassay ID | NPASS ID | Target | Activity type | Activity |
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