NatID | 55 |
Common Name | Undefined (C3) |
Molecular Formula | C19H22O6 |
Chemical Class | Prenol lipids > Terpene lactones |
Molecular Weight | 346.142 g/mol |
Other names |
Smiles | C=C(C)C(=O)O[C@H]1C[C@@]2(C=O)O[C@@H]2CCC(C)=C[C@H]2OC(=O)C(=C)[C@@H]12 |
Inchi | InChI=1S/C19H22O6/c1-10(2)17(21)24-14-8-19(9-20)15(25-19)6-5-11(3)7-13-16(14)12(4)18(22)23-13/h7,9,13-16H,1,4-6,8H2,2-3H3/t13-,14+,15-,16-,19+/m1/s1 |
Inchi Key | VKFNOYMEICLQER-INJPQVFBSA-N |
3D Structure |
clogP | 2.04 |
TPSA | 82.20 |
HBD | 0 |
HBA | 6 |
Rotatable Bonds | 3 |
Aromatic Rings | 0 |
Heavy Atoms | 25 |
Aromatic Carbocycles | 0 |
Aromatic Heterocycles | 0 |
Number of NO | 6 |
EID | Source | Semisynthetic? | Confidence level | References |
---|---|---|---|---|
9795 | Dimerostemma aspilioides | No | High | Silva, G. L., Gil, R. R., Sosa, V. E., & Suárez, A. R. (1992). Structural and conformation analysis of sesquiterpene lactones by proton nuclear magnetic resonance. Phytochemical Analysis, 3(6), 258–262. https://doi.org/10.1002/pca.2800030605 |
Bioassay ID | NPASS ID | Target | Activity type | Activity |
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