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COCONUT Compound
CNP0509799.1
CNP0509799.1 · C40H56O8 · View on COCONUT ↗
2D Structure
Identifiers
| COCONUT ID | CNP0509799.1 |
|---|---|
| InChIKey | KGWOHBUSDGJUAQ-MDZDMXLPSA-N |
| InChI | InChI=1S/C40H56O8/c1-24-7-11-29-36(3,17-14-31(43)37(29,4)22-41)28(24)10-9-27-21-33(48-35(27)46)40(19-13-26-16-20-47-34(26)45)25(2)8-12-30-38(5,23-42)32(44)15-18-39(30,40)6/h9-10,16,21,28-33,41-44H,1-2,7-8,11-15,17-20,22-23H2,3-6H3/b10-9+ |
| SMILES | C=C1CCC2C(C)(CO)C(O)CCC2(C)C1/C=C/C1=CC(C2(CCC3=CCOC3=O)C(=C)CCC3C(C)(CO)C(O)CCC32C)OC1=O |
Properties
| Molecular Formula | C40H56O8 |
|---|---|
| Molecular Weight | 664.88 |
| Exact Mass | 664.39752 |
| Log P (ALogP) | 5.51 |
| TPSA | 133.52 |
| H-Bond Donors / Acceptors | 4 / 8 |
| Rotatable Bonds | 8 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.20 |
| NP-likeness | 2.86 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Labdane diterpenoids |
| Chemical Superclass | |
| Chemical Class | |
| Chemical Subclass |
Reported in GR-MAPs Plants
| Andrographis paniculata | as “Andrographis paniculata” in COCONUT |
|---|
References (1)
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.