NatID | 1266 |
Common Name | NatID_1266 |
Molecular Formula | C20H24O5 |
Chemical Class | Prenol lipids > Terpene lactones |
Molecular Weight | 344.162 g/mol |
Other names |
Smiles | C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C=O)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12 |
Inchi | InChI=1S/C20H24O5/c1-5-13(3)19(22)24-17-10-15(11-21)8-6-7-12(2)9-16-18(17)14(4)20(23)25-16/h5,8-9,11,16-18H,4,6-7,10H2,1-3H3/b12-9-,13-5+,15-8+/t16-,17-,18+/m1/s1 |
Inchi Key | LLFFQXOEXCHHKX-LDSNZSSISA-N |
3D Structure |
clogP | 3.22 |
TPSA | 69.67 |
HBD | 0 |
HBA | 5 |
Rotatable Bonds | 3 |
Aromatic Rings | 0 |
Heavy Atoms | 25 |
Aromatic Carbocycles | 0 |
Aromatic Heterocycles | 0 |
Number of NO | 5 |
EID | Source | Semisynthetic? | Confidence level | References |
---|---|---|---|---|
9556 | Disynaphia multicrenulata | No | Very High | de Gutierrez, A. N., Bardón, A., Catalán, C. A. N., Gedris, T. B., & Herz, W. (2001). Sesquiterpene lactones and other constituents of Disynaphia multicrenulata from Argentina. Biochemical Systematics and Ecology, 29(6), 633–647. https://doi.org/10.1016/s0305-1978(00)00092-2 |
Bioassay ID | NPASS ID | Target | Activity type | Activity |
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