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COCONUT Compound
NEGUNDOIN A
CNP0271935.1 · C22H34O5 · View on COCONUT ↗
2D Structure
Identifiers
| Name | NEGUNDOIN A |
|---|---|
| IUPAC Name | methyl (2~{E})-2-[(2~{S},4~{a}~{S},5~{R},6~{R},8~{a}~{S})-2-acetoxy-1,1,4~{a},6-tetramethyl-spiro[decalin-5,5'-tetrahydrofuran]-2'-ylidene]acetate |
| COCONUT ID | CNP0271935.1 |
| InChIKey | IFXOQBCVGIFCLI-VSSSNARASA-N |
| InChI | InChI=1S/C22H34O5/c1-14-7-8-17-20(3,4)18(26-15(2)23)10-11-21(17,5)22(14)12-9-16(27-22)13-19(24)25-6/h13-14,17-18H,7-12H2,1-6H3/b16-13+/t14-,17+,18+,21+,22-/m1/s1 |
| SMILES | COC(=O)/C=C1\CC[C@@]2(O1)[C@H](C)CC[C@H]1C(C)(C)[C@@H](OC(C)=O)CC[C@@]12C |
Properties
| Molecular Formula | C22H34O5 |
|---|---|
| Molecular Weight | 378.51 |
| Exact Mass | 378.24062 |
| Log P (ALogP) | 4.40 |
| TPSA | 61.83 |
| H-Bond Donors / Acceptors | 0 / 5 |
| Rotatable Bonds | 2 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.53 |
| NP-likeness | 2.78 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Norlabdane diterpenoids |
| Chemical Superclass | Organic acids and derivatives |
| Chemical Class | Carboxylic acids and derivatives |
| Chemical Subclass | Dicarboxylic acids and derivatives |
Reported in GR-MAPs Plants
| Vitex negundo | as “Vitex negundo” in COCONUT |
|---|
References (2)
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.