General Characteristics
| NatID | 1064 |
| Common Name | NatID_1064 |
| Molecular Formula | C37H50O9 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 638.345 g/mol |
| Other names | 1381793-70-9 1381793-71-0 |
Representations
| Smiles | CCCC(=O)C1=C(O)[C@](C)(C/C=C(\C)CCC=C(C)C)C(O)=C(Cc2c(O)c(C(=O)CCC)c(O)c3c2OC(C)(C)C(O)C3)C1=O |
| Inchi | InChI=1S/C37H50O9/c1-9-12-25(38)28-30(41)22(33-23(31(28)42)19-27(40)36(6,7)46-33)18-24-32(43)29(26(39)13-10-2)35(45)37(8,34(24)44)17-16-21(5)15-11-14-20(3)4/h14,16,27,40-42,44-45H,9-13,15,17-19H2,1-8H3/b21-16+/t27?,37-/m1/s1 |
| Inchi Key | PVYCRCPLRUGTRD-RZYBKSFUSA-N |
| 3D Structure |
Calculated Properties
| clogP | 7.36 |
| TPSA | 161.59 |
| HBD | 5 |
| HBA | 9 |
| Rotatable Bonds | 13 |
| Aromatic Rings | 1 |
| Heavy Atoms | 46 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 9 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9196 | Elaphoglossum crassipes | No | Very High |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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