NatID | 1547 |
Common Name | NatID_1547 |
Molecular Formula | C38H47NO18 |
Chemical Class | Prenol lipids > Terpene lactones |
Molecular Weight | 805.279 g/mol |
Other names | 256937-99-2 |
Smiles | CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3C(OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cnccc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O |
Inchi | InChI=1S/C38H47NO18/c1-17-10-11-24-12-13-39-14-25(24)34(47)50-15-35(8)26-27(51-19(3)41)31(54-22(6)44)37(16-49-18(2)40)32(55-23(7)45)28(52-20(4)42)30(56-33(17)46)36(9,48)38(37,57-35)29(26)53-21(5)43/h12-14,17,26-32,48H,10-11,15-16H2,1-9H3/t17-,26+,27+,28-,29?,30-,31+,32-,35-,36-,37+,38-/m0/s1 |
Inchi Key | WBUSIRVNFDKLKR-DTXRVUCKSA-N |
3D Structure |
clogP | 0.86 |
TPSA | 252.75 |
HBD | 1 |
HBA | 19 |
Rotatable Bonds | 7 |
Aromatic Rings | 1 |
Heavy Atoms | 57 |
Aromatic Carbocycles | 0 |
Aromatic Heterocycles | 1 |
Number of NO | 19 |
EID | Source | Semisynthetic? | Confidence level | References |
---|---|---|---|---|
10227 | Monteverdia spinosa | No | Low | Gutiérrez-Nicolás, F., Oberti, J. C., Ravelo, Á. G., & Estévez-Braun, A. (2014). β-Agarofurans and Sesquiterpene Pyridine Alkaloids from Maytenus spinosa. Journal of Natural Products, 77(8), 1853–1863. https://doi.org/10.1021/np500317t |
Bioassay ID | NPASS ID | Target | Activity type | Activity |
---|---|---|---|---|
Loading... |