General Characteristics
| NatID | 969 |
| Common Name | NatID_969 |
| Molecular Formula | C40H50O13 |
| Chemical Class | Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| Molecular Weight | 738.325 g/mol |
| Other names |
Representations
| Smiles | CC/C=C(\OC(C)=O)C1=C(OC(C)=O)C(C)(CC=C(C)C)C(OC(C)=O)=C(Cc2c(OC)cc(OC(C)=O)c(C(=O)CCCCC)c2OC(C)=O)C1=O |
| Inchi | InChI=1S/C40H50O13/c1-12-14-15-17-30(46)34-33(50-24(6)42)21-32(48-11)28(37(34)51-25(7)43)20-29-36(47)35(31(16-13-2)49-23(5)41)39(53-27(9)45)40(10,19-18-22(3)4)38(29)52-26(8)44/h16,18,21H,12-15,17,19-20H2,1-11H3/b31-16- |
| Inchi Key | KLBWAOQVWRPCMP-ACXHZZMFSA-N |
| 3D Structure |
Calculated Properties
| clogP | 7.29 |
| TPSA | 174.87 |
| HBD | 0 |
| HBA | 13 |
| Rotatable Bonds | 17 |
| Aromatic Rings | 1 |
| Heavy Atoms | 53 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 13 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9059 | Elaphoglossum piloselloides | No | Very High | Socolsky, C., Borkosky, S. A., Asakawa, Y., & Bardón, A. (2009). Molluscicidal Phloroglucinols from the Fern Elaphoglossum piloselloides. Journal of Natural Products, 72(4), 787–790. https://doi.org/10.1021/np800724h |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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