General Characteristics
| NatID | 1062 |
| Common Name | NatID_1062 |
| Molecular Formula | C47H58O13 |
| Chemical Class | Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| Molecular Weight | 830.388 g/mol |
| Other names | 1381793-74-3 |
Representations
| Smiles | CC/C=C(/OC(C)=O)C1=C(OC(C)=O)[C@](C)(C/C=C(\C)CCC=C(C)C)C(OC(C)=O)=C(Cc2c(OC(C)=O)c3c(c(C(=O)CCC)c2OC(C)=O)OC(C)(C)C=C3)C1=O |
| Inchi | InChI=1S/C47H58O13/c1-14-17-36(53)38-42(57-30(8)50)35(41(56-29(7)49)33-22-23-46(11,12)60-43(33)38)25-34-40(54)39(37(18-15-2)55-28(6)48)45(59-32(10)52)47(13,44(34)58-31(9)51)24-21-27(5)20-16-19-26(3)4/h18-19,21-23H,14-17,20,24-25H2,1-13H3/b27-21+,37-18+/t47-/m1/s1 |
| Inchi Key | PXMUEHMXPSDYOA-KINPDFFRSA-N |
| 3D Structure |
Calculated Properties
| clogP | 9.41 |
| TPSA | 174.87 |
| HBD | 0 |
| HBA | 13 |
| Rotatable Bonds | 17 |
| Aromatic Rings | 1 |
| Heavy Atoms | 60 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 13 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9194 | Elaphoglossum crassipes | No | Very High |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||