ad-isohumulone
CNP0588061.0 · C21H32O4 · View on COCONUT ↗
Identifiers
| Name | ad-isohumulone |
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| IUPAC Name | 2-(1,2-dimethylpropyl)-3,4-dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one |
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| COCONUT ID | CNP0588061.0 |
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| InChIKey | GVFHKEUSQBNJLV-UHFFFAOYSA-N |
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| InChI | InChI=1S/C21H32O4/c1-12(2)8-10-16-19(23)18(15(7)14(5)6)20(24)21(16,25)17(22)11-9-13(3)4/h8-9,14-16,24-25H,10-11H2,1-7H3 |
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| SMILES | CC(C)=CCC(=O)C1(O)C(O)=C(C(C)C(C)C)C(=O)C1CC=C(C)C |
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Properties
| Molecular Formula | C21H32O4 |
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| Molecular Weight | 348.48 |
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| Exact Mass | 348.23006 |
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| Log P (ALogP) | 4.30 |
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| TPSA | 74.60 |
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| H-Bond Donors / Acceptors | 2 / 4 |
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| Rotatable Bonds | 7 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.67 |
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| NP-likeness | 2.26 |
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Classification
| NP Pathway | Polyketides |
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| NP Superclass | Meroterpenoids |
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| NP Class | Polyprenylated cyclic polyketides (Hop meroterpenoids) |
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| Chemical Superclass | Lipids and lipid-like molecules |
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| Chemical Class | Prenol lipids |
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| Chemical Subclass | Sesquiterpenoids |
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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.
