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COCONUT Compound
MLS001143513
CNP0195052.4 · C26H40O8 · View on COCONUT ↗
2D Structure
Identifiers
| Name | MLS001143513 |
|---|---|
| IUPAC Name | 4-[2-[(1~{R},5~{R},8~{a}~{S})-5,8~{a}-dimethyl-2-methylene-5-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]decalin-1-yl]ethyl]-2~{H}-furan-5-one |
| COCONUT ID | CNP0195052.4 |
| InChIKey | YGCYRQKJYWQXHG-XWISJEPMSA-N |
| InChI | InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19?,20-,21+,22-,24-,25+,26+/m1/s1 |
| SMILES | C=C1CCC2[C@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O |
Properties
| Molecular Formula | C26H40O8 |
|---|---|
| Molecular Weight | 480.60 |
| Exact Mass | 480.27232 |
| Log P (ALogP) | 1.85 |
| TPSA | 125.68 |
| H-Bond Donors / Acceptors | 4 / 8 |
| Rotatable Bonds | 7 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.32 |
| NP-likeness | 3.27 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Labdane diterpenoids |
| Chemical Superclass | Organic oxygen compounds |
| Chemical Class | Organooxygen compounds |
| Chemical Subclass | Carbohydrates and carbohydrate conjugates |
Reported in GR-MAPs Plants
| Andrographis paniculata | as “Andrographis paniculata” 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.