General Characteristics
| NatID | 1680 |
| Common Name | NatID_1680 |
| Molecular Formula | C42H58O9 |
| Chemical Class | Benzopyrans > 1-benzopyrans |
| Molecular Weight | 706.408 g/mol |
| Other names | 1381793-72-1 |
Representations
| Smiles | CCCC(=O)C1=C(O)C(C)(CC=C(C)CCC=C(C)C)C(O)=C(Cc2c(O)c(C(=O)CCC)c(O)c3c2OC(C)(C)C2CCC(C)(O)CC32)C1=O |
| Inchi | InChI=1S/C42H58O9/c1-10-13-29(43)32-34(45)25(37-31(36(32)47)27-22-41(8,50)19-18-28(27)40(6,7)51-37)21-26-35(46)33(30(44)14-11-2)39(49)42(9,38(26)48)20-17-24(5)16-12-15-23(3)4/h15,17,27-28,45,47-50H,10-14,16,18-22H2,1-9H3 |
| Inchi Key | GYVZEXMJRGRJHN-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 9.09 |
| TPSA | 161.59 |
| HBD | 5 |
| HBA | 9 |
| Rotatable Bonds | 13 |
| Aromatic Rings | 1 |
| Heavy Atoms | 51 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 9 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10399 | Elaphoglossum crassipes | No | Low |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||