NatID | 496 |
Common Name | NatID_496 |
Molecular Formula | C20H26O4 |
Chemical Class | Prenol lipids > Sesquiterpenoids |
Molecular Weight | 330.183 g/mol |
Other names |
Smiles | C[C@@H]1CC/C(CO)=C(C(=O)O)/C=C\C=C\[C@@]1(C)CCc1ccoc1 |
Inchi | InChI=1S/C20H26O4/c1-15-6-7-17(13-21)18(19(22)23)5-3-4-10-20(15,2)11-8-16-9-12-24-14-16/h3-5,9-10,12,14-15,21H,6-8,11,13H2,1-2H3,(H,22,23)/b5-3-,10-4+,18-17+/t15-,20+/m1/s1 |
Inchi Key | OAVQHRGBOOQJDE-HRSSJYNXSA-N |
3D Structure |
clogP | 4.13 |
TPSA | 70.67 |
HBD | 2 |
HBA | 3 |
Rotatable Bonds | 5 |
Aromatic Rings | 1 |
Heavy Atoms | 24 |
Aromatic Carbocycles | 0 |
Aromatic Heterocycles | 1 |
Number of NO | 4 |
EID | Source | Semisynthetic? | Confidence level | References |
---|---|---|---|---|
9257 | Baccharis flabellata | No | Very High | Saad, J. R., Davicino, J. G., & Giordano, O. S. (1988). A diterpene and flavonoids of Baccharis flabellata. Phytochemistry, 27(6), 1884–1887. https://doi.org/10.1016/0031-9422(88)80471-0 |
Bioassay ID | NPASS ID | Target | Activity type | Activity |
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