NatID | 97 |
Common Name | 3’-Deoxyobtusinin |
Molecular Formula | C15H18O5 |
Chemical Class | Coumarins and derivatives |
Molecular Weight | 278.115 g/mol |
Other names |
Smiles | COc1cc2ccc(=O)oc2cc1OCC(O)C(C)C |
Inchi | InChI=1S/C15H18O5/c1-9(2)11(16)8-19-14-7-12-10(6-13(14)18-3)4-5-15(17)20-12/h4-7,9,11,16H,8H2,1-3H3 |
Inchi Key | MHDDNUKGRURNBF-UHFFFAOYSA-N |
3D Structure |
clogP | 2.20 |
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 |
---|---|---|---|---|
9938 | 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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