General Characteristics
| NatID | 248 |
| Common Name | 2,19;15,16-Diepoxy-neo-clerodan-3,13(16),14-trien-18-oic acid,(1S,4R,5S,6R,8R)-5-[2-(Furan-3-yl)ethyl]-4,5-dimethyl-9-oxatricyclo[6.2.2.01,6]dodec-11-ene-11-carboxylic acid |
| Molecular Formula | C20H26O4 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 330.183 g/mol |
| Other names | 2,19 15,16-Diepoxy-neo-clerodan-3,13(16),14-trien-18-oic acid,(1S,4R,5S,6R,8R)-5-[2-(Furan-3-yl)ethyl]-4,5-dimethyl-9-oxatricyclo[6.2.2.01,6]dodec-11-ene-11-carboxylic acid |
Representations
| Smiles | C[C@@H]1CC[C@@]23CO[C@@H](C=C2C(=O)O)C[C@@H]3[C@@]1(C)CCc1ccoc1 |
| Inchi | InChI=1S/C20H26O4/c1-13-3-7-20-12-24-15(9-16(20)18(21)22)10-17(20)19(13,2)6-4-14-5-8-23-11-14/h5,8-9,11,13,15,17H,3-4,6-7,10,12H2,1-2H3,(H,21,22)/t13-,15+,17-,19+,20-/m1/s1 |
| Inchi Key | YNNJQADRYQOWDM-SYOYXXOUSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.06 |
| TPSA | 59.67 |
| HBD | 1 |
| HBA | 3 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 1 |
| Heavy Atoms | 24 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9138 | Baccharis flabellata | No | Very High | Juan Hikawczuk, V. E., Rossomando, P. C., Giordano, O. S., & Saad, J. R. (2002). neo-Clerodane diterpenoids from Baccharis flabellata. Phytochemistry, 61(4), 389–394. https://doi.org/10.1016/s0031-9422(02)00241-8 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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