1,3,4-trihydroxy-5-methylcyclohexane-1-carboxylic acid
CNP0567916.0 · C8H14O5 · View on COCONUT ↗
Identifiers
| Name | 1,3,4-trihydroxy-5-methylcyclohexane-1-carboxylic acid |
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| IUPAC Name | 1,3,4-trihydroxy-5-methyl-cyclohexanecarboxylic acid |
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| COCONUT ID | CNP0567916.0 |
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| InChIKey | NMVUNDOHFYILSF-UHFFFAOYSA-N |
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| InChI | InChI=1S/C8H14O5/c1-4-2-8(13,7(11)12)3-5(9)6(4)10/h4-6,9-10,13H,2-3H2,1H3,(H,11,12) |
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| SMILES | CC1CC(O)(C(=O)O)CC(O)C1O |
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Properties
| Molecular Formula | C8H14O5 |
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| Molecular Weight | 190.19 |
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| Exact Mass | 190.08412 |
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| Log P (ALogP) | -1.05 |
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| TPSA | 97.99 |
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| H-Bond Donors / Acceptors | 4 / 4 |
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| Rotatable Bonds | 1 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.42 |
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| NP-likeness | 2.55 |
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Classification
| NP Pathway | |
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| NP Superclass | |
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| NP Class | |
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| Chemical Superclass | Organic oxygen compounds |
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| Chemical Class | Organooxygen compounds |
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| Chemical Subclass | Alcohols and polyols |
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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.
