59545-99-2
CNP0587378.0 · C14H22O2 · View on COCONUT ↗
Identifiers
| Name | 59545-99-2 |
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| IUPAC Name | 7-isopropenyl-1-methyl-1,2,3,5,6,7,8,8~{a}-octahydronaphthalene-2,3-diol |
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| COCONUT ID | CNP0587378.0 |
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| InChIKey | LCKWDEKQSCSGBU-UHFFFAOYSA-N |
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| InChI | InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h7,9-10,12-16H,1,4-6H2,2-3H3 |
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| SMILES | C=C(C)C1CCC2=CC(O)C(O)C(C)C2C1 |
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Properties
| Molecular Formula | C14H22O2 |
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| Molecular Weight | 222.33 |
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| Exact Mass | 222.16198 |
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| Log P (ALogP) | 2.28 |
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| TPSA | 40.46 |
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| H-Bond Donors / Acceptors | 2 / 2 |
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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 | 0.67 |
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| NP-likeness | 2.70 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Sesquiterpenoids |
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| NP Class | Noreudesmane sesquiterpenoids |
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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.
