1-alpha-Acevaltrate
CNP0352002.0 · C24H32O10 · View on COCONUT ↗
Identifiers
| Name | 1-alpha-Acevaltrate |
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| IUPAC Name | [4-(acetoxymethyl)-6-(3-methylbutanoyloxy)spiro[6,7~{a}-dihydro-1~{H}-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 2-acetoxy-3-methyl-butanoate |
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| COCONUT ID | CNP0352002.0 |
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| CAS | 78700-02-4 |
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| InChIKey | VSUJAXGURPSNJL-UHFFFAOYSA-N |
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| InChI | InChI=1S/C24H32O10/c1-12(2)7-19(27)33-18-8-17-16(9-29-14(5)25)10-30-23(20(17)24(18)11-31-24)34-22(28)21(13(3)4)32-15(6)26/h8,10,12-13,18,20-21,23H,7,9,11H2,1-6H3 |
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| SMILES | CC(=O)OCC1=COC(OC(=O)C(OC(C)=O)C(C)C)C2C1=CC(OC(=O)CC(C)C)C21CO1 |
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Properties
| Molecular Formula | C24H32O10 |
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| Molecular Weight | 480.51 |
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| Exact Mass | 480.19955 |
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| Log P (ALogP) | 2.20 |
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| TPSA | 126.96 |
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| H-Bond Donors / Acceptors | 0 / 10 |
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| Rotatable Bonds | 9 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.28 |
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| NP-likeness | 2.30 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Monoterpenoids |
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| NP Class | Iridoids monoterpenoids |
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| Chemical Superclass | Organic acids and derivatives |
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| Chemical Class | Carboxylic acids and derivatives |
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| Chemical Subclass | Tetracarboxylic acids and derivatives |
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Reported in GR-MAPs Plants
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.
