General Characteristics
| NatID | 1003 |
| Common Name | NatID_1003 |
| Molecular Formula | C18H20O4 |
| Chemical Class | Benzene and substituted derivatives > Acetophenones |
| Molecular Weight | 300.136 g/mol |
| Other names |
Representations
| Smiles | C=C(C)[C@@H]1Oc2ccc(C(C)=O)cc2[C@H]1OC(=O)/C(C)=C\C |
| Inchi | InChI=1S/C18H20O4/c1-6-11(4)18(20)22-17-14-9-13(12(5)19)7-8-15(14)21-16(17)10(2)3/h6-9,16-17H,2H2,1,3-5H3/b11-6-/t16-,17+/m0/s1 |
| Inchi Key | LQUPQVIPBLTZNW-WGTSBNPKSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.78 |
| TPSA | 52.60 |
| HBD | 0 |
| HBA | 4 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 1 |
| Heavy Atoms | 22 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9101 | Xenophyllum incisum | No | Very High | de Marchese, M. J. A., Heluani, C. S. de, Catalán, C. A. N., Griffin, C. A., Vaughn, J. B., & Herz, W. (2007). Incisol, an alcohol with a novel sesquiterpene skeleton from Xenophyllum incisum. Biochemical Systematics and Ecology, 35(3), 169–175. https://doi.org/10.1016/j.bse.2006.10.006 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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