General Characteristics
| NatID | 51 |
| Common Name | Xantomicrol |
| Molecular Formula | C18H16O7 |
| Chemical Class | Flavonoids > O-methylated flavonoids |
| Molecular Weight | 344.090 g/mol |
| Other names |
Representations
| Smiles | COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1OC |
| Inchi | InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-4-6-10(19)7-5-9)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3 |
| Inchi Key | SAMBWAJRKKEEOR-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.90 |
| TPSA | 98.36 |
| HBD | 2 |
| HBA | 7 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 3 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 1 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10033 | Baccharis tucumanensis | No | High | Tonn, C. E., Rossomando, P. C., & Giordano, O. S. (1982). Batudioic acid and flavonoids from Baccharis tucumanensis. Phytochemistry, 21(10), 2599–2600. https://doi.org/10.1016/0031-9422(82)85268-0 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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