(8~{S},8~{a}~{R})-5-isopropylidene-3,8-dimethyl-1,2,4,7,8,8~{a}-hexahydroazulen-6-one
CNP0179091.1 · C15H22O · View on COCONUT ↗
Identifiers
| IUPAC Name | (8~{S},8~{a}~{R})-5-isopropylidene-3,8-dimethyl-1,2,4,7,8,8~{a}-hexahydroazulen-6-one |
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| COCONUT ID | CNP0179091.1 |
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| InChIKey | KOBSLTSXWKEUCB-NWDGAFQWSA-N |
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| InChI | InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h11-12H,5-8H2,1-4H3/t11-,12+/m0/s1 |
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| SMILES | CC(C)=C1CC2=C(C)CC[C@@H]2[C@@H](C)CC1=O |
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Properties
| Molecular Formula | C15H22O |
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| Molecular Weight | 218.34 |
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| Exact Mass | 218.16707 |
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| Log P (ALogP) | 4.05 |
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| TPSA | 17.07 |
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| H-Bond Donors / Acceptors | 0 / 1 |
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| Rotatable Bonds | 0 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.44 |
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| NP-likeness | 2.36 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Sesquiterpenoids |
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| NP Class | Cadinane sesquiterpenoids |
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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.
