General Characteristics
| NatID | 477 |
| Common Name | Demethylnieshoutin |
| Molecular Formula | C14H14O4 |
| Chemical Class | Coumarins and derivatives > Furanocoumarins |
| Molecular Weight | 246.089 g/mol |
| Other names |
Representations
| Smiles | CC1Oc2c(O)cc3ccc(=O)oc3c2C1(C)C |
| Inchi | InChI=1S/C14H14O4/c1-7-14(2,3)11-12-8(4-5-10(16)18-12)6-9(15)13(11)17-7/h4-7,15H,1-3H3 |
| Inchi Key | MFPPRIPAMLQSNI-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.56 |
| TPSA | 59.67 |
| HBD | 1 |
| HBA | 4 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 2 |
| Heavy Atoms | 18 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9944 | Pterocaulon polystachyum | No | High | Vera, N., Bardón, A., Catalán, C. A. N., Gedris, T. E., & Herz, W. (2001). New Coumarins from Pterocaulon polystachyum. Planta Medica, 67(7), 674–677. https://doi.org/10.1055/s-2001-17365 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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