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COCONUT Compound
NEGUNDOIN B
CNP0244443.1 · C21H32O5 · View on COCONUT ↗
2D Structure
Identifiers
| Name | NEGUNDOIN B |
|---|---|
| IUPAC Name | (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]acetic acid |
| COCONUT ID | CNP0244443.1 |
| InChIKey | LLSQOJBRINBUMN-ATCRVXQASA-N |
| InChI | InChI=1S/C21H32O5/c1-13-6-7-16-19(3,4)17(25-14(2)22)9-10-20(16,5)21(13)11-8-15(26-21)12-18(23)24/h12-13,16-17H,6-11H2,1-5H3,(H,23,24)/b15-12+/t13-,16+,17+,20+,21-/m1/s1 |
| SMILES | CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23CC/C(=C\C(=O)O)O3)C1(C)C |
Properties
| Molecular Formula | C21H32O5 |
|---|---|
| Molecular Weight | 364.48 |
| Exact Mass | 364.22497 |
| Log P (ALogP) | 4.31 |
| TPSA | 72.83 |
| H-Bond Donors / Acceptors | 1 / 4 |
| Rotatable Bonds | 2 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.58 |
| NP-likeness | 2.97 |
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 (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.