General Characteristics
| NatID | 1063 |
| Common Name | NatID_1063 |
| Molecular Formula | C48H60O12 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 828.408 g/mol |
| Other names | 1381793-73-2 |
Representations
| Smiles | CCCC(=O)C1=C(O)[C@](C)(C/C=C(\C)CCC=C(C)C)C(O)=C(Cc2c(O)c(Cc3c(O)c4c(c(C(=O)CCC)c3O)OC(C)(C)C=C4)c(O)c(C(=O)CCC)c2O)C1=O |
| Inchi | InChI=1S/C48H60O12/c1-10-14-32(49)35-40(54)29(23-28-38(52)27-20-21-47(7,8)60-44(27)36(42(28)56)33(50)15-11-2)39(53)30(41(35)55)24-31-43(57)37(34(51)16-12-3)46(59)48(9,45(31)58)22-19-26(6)18-13-17-25(4)5/h17,19-21,52-56,58-59H,10-16,18,22-24H2,1-9H3/b26-19+/t48-/m1/s1 |
| Inchi Key | QNDKXNIEIWTOKC-BKADRPOVSA-N |
| 3D Structure |
Calculated Properties
| clogP | 10.16 |
| TPSA | 219.12 |
| HBD | 7 |
| HBA | 12 |
| Rotatable Bonds | 18 |
| Aromatic Rings | 2 |
| Heavy Atoms | 60 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 12 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9195 | Elaphoglossum crassipes | No | Very High |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||