NatID | 96 |
Common Name | Isovirgatenol |
Molecular Formula | C15H16O5 |
Chemical Class | Coumarins and derivatives |
Molecular Weight | 276.100 g/mol |
Other names |
Smiles | C=C(C)[C@@H](O)COc1cc2ccc(=O)oc2cc1OC |
Inchi | InChI=1S/C15H16O5/c1-9(2)11(16)8-19-14-6-10-4-5-15(17)20-12(10)7-13(14)18-3/h4-7,11,16H,1,8H2,2-3H3/t11-/m0/s1 |
Inchi Key | PQNRUXWYSRNGIZ-NSHDSACASA-N |
3D Structure |
clogP | 2.12 |
TPSA | 68.90 |
HBD | 1 |
HBA | 5 |
Rotatable Bonds | 5 |
Aromatic Rings | 2 |
Heavy Atoms | 20 |
Aromatic Carbocycles | 1 |
Aromatic Heterocycles | 1 |
Number of NO | 5 |
EID | Source | Semisynthetic? | Confidence level | References |
---|---|---|---|---|
9946 | 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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