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COCONUT Compound
Dehydroandrograpolide Succinate
CNP0346497.2 · C28H36O10 · View on COCONUT ↗
2D Structure
Identifiers
| Name | Dehydroandrograpolide Succinate |
|---|---|
| IUPAC Name | 4-[[(1~{R},2~{R},4~{a}~{R},5~{R})-2-(3-carboxypropanoyloxy)-1,4~{a}-dimethyl-6-methylene-5-[(~{E})-2-(5-oxo-2~{H}-furan-4-yl)vinyl]decalin-1-yl]methoxy]-4-oxo-butanoic acid |
| COCONUT ID | CNP0346497.2 |
| InChIKey | YTHKMAIVPFVDNU-FEUAYJOHSA-N |
| InChI | InChI=1S/C28H36O10/c1-17-4-7-20-27(2,19(17)6-5-18-13-15-36-26(18)35)14-12-21(38-25(34)11-9-23(31)32)28(20,3)16-37-24(33)10-8-22(29)30/h5-6,13,19-21H,1,4,7-12,14-16H2,2-3H3,(H,29,30)(H,31,32)/b6-5+/t19-,20?,21-,27+,28+/m1/s1 |
| SMILES | C=C1CCC2[C@](C)(COC(=O)CCC(=O)O)[C@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O |
Properties
| Molecular Formula | C28H36O10 |
|---|---|
| Molecular Weight | 532.59 |
| Exact Mass | 532.23085 |
| Log P (ALogP) | 3.60 |
| TPSA | 153.50 |
| H-Bond Donors / Acceptors | 2 / 8 |
| Rotatable Bonds | 11 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.23 |
| NP-likeness | 2.57 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Labdane diterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Terpene lactones |
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.