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COCONUT Compound
CNP0285396.1
CNP0285396.1 · C52H70O8 · View on COCONUT ↗
2D Structure
Identifiers
| COCONUT ID | CNP0285396.1 |
|---|---|
| InChIKey | VKQYCACEEGWKOK-MTOJCPDNSA-N |
| InChI | InChI=1S/C52H70O8/c1-33(2)17-11-19-35(5)21-13-23-37(7)25-15-27-39(9)29-31-41-45(53)49(57)43(50(58)46(41)54)44-51(59)47(55)42(48(56)52(44)60)32-30-40(10)28-16-26-38(8)24-14-22-36(6)20-12-18-34(3)4/h17-18,21-22,25-26,29-30,53,55,58,60H,11-16,19-20,23-24,27-28,31-32H2,1-10H3/b35-21-,36-22+,37-25+,38-26+,39-29+,40-30+ |
| SMILES | CC(C)=CCC/C(C)=C\CC/C(C)=C/CC/C(C)=C/CC1=C(O)C(=O)C(C2=C(O)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(O)C2=O)=C(O)C1=O |
Properties
| Molecular Formula | C52H70O8 |
|---|---|
| Molecular Weight | 823.12 |
| Exact Mass | 822.50707 |
| Log P (ALogP) | 13.61 |
| TPSA | 149.20 |
| H-Bond Donors / Acceptors | 4 / 8 |
| Rotatable Bonds | 23 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.06 |
| NP-likeness | 0.88 |
Classification
| NP Pathway | Polyketides |
|---|---|
| NP Superclass | Meroterpenoids |
| NP Class | Polyprenylated cyclic polyketides (Hop meroterpenoids) |
| Chemical Superclass | |
| Chemical Class | |
| Chemical Subclass |
Reported in GR-MAPs Plants
| Withania somnifera | as “Withania somnifera” in COCONUT |
|---|
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.