NatID | 83 |
Common Name | 5-(2-Hydroxy-3-methoxy-3-methylbutoxy)-6,7-methylenedioxycoumarin |
Molecular Formula | C16H18O7 |
Chemical Class | Coumarins and derivatives |
Molecular Weight | 322.105 g/mol |
Other names |
Smiles | COC(C)(C)[C@H](O)COc1c2c(cc3oc(=O)ccc13)OCO2 |
Inchi | InChI=1S/C16H18O7/c1-16(2,19-3)12(17)7-20-14-9-4-5-13(18)23-10(9)6-11-15(14)22-8-21-11/h4-6,12,17H,7-8H2,1-3H3/t12-/m1/s1 |
Inchi Key | RGLFROJYUPHTDX-GFCCVEGCSA-N |
3D Structure |
clogP | 1.69 |
TPSA | 87.36 |
HBD | 1 |
HBA | 7 |
Rotatable Bonds | 5 |
Aromatic Rings | 2 |
Heavy Atoms | 23 |
Aromatic Carbocycles | 1 |
Aromatic Heterocycles | 1 |
Number of NO | 7 |
EID | Source | Semisynthetic? | Confidence level | References |
---|---|---|---|---|
9919 | Pterocaulon virgatum | No | High | Maes, D., Debenedetti, S., & De Kimpe, N. (2006). New coumarins from Pterocaulon virgatum (L.) DC. Biochemical Systematics and Ecology, 34(2), 165–169. https://doi.org/10.1016/j.bse.2005.09.001 |
Bioassay ID | NPASS ID | Target | Activity type | Activity |
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