General Characteristics
| NatID | 1066 |
| Common Name | NatID_1066 |
| Molecular Formula | C42H56O8 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 688.398 g/mol |
| Other names | 1381793-67-4 1381793-68-5 |
Representations
| Smiles | CCCC(=O)C1=C(O)[C@](C)(C/C=C(\C)CCC=C(C)C)C(O)=C(Cc2c(O)c3c(c(C(=O)CCC)c2O)OC(C)(CCC=C(C)C)C=C3)C1=O |
| Inchi | InChI=1S/C42H56O8/c1-10-14-31(43)33-36(46)29(35(45)28-20-22-41(8,50-38(28)33)21-13-17-26(5)6)24-30-37(47)34(32(44)15-11-2)40(49)42(9,39(30)48)23-19-27(7)18-12-16-25(3)4/h16-17,19-20,22,45-46,48-49H,10-15,18,21,23-24H2,1-9H3/b27-19+/t41?,42-/m1/s1 |
| Inchi Key | ODKLRGUOYGJPRG-UIWJXHPXSA-N |
| 3D Structure |
Calculated Properties
| clogP | 10.20 |
| TPSA | 141.36 |
| HBD | 4 |
| HBA | 8 |
| Rotatable Bonds | 16 |
| Aromatic Rings | 1 |
| Heavy Atoms | 50 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9198 | Elaphoglossum crassipes | No | Very High |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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