(1~{S},8~{a}~{S})-1-isopropyl-4,7-dimethyl-1,2,6,8~{a}-tetrahydronaphthalene
CNP0283257.1 · C15H22 · View on COCONUT ↗
Identifiers
| IUPAC Name | (1~{S},8~{a}~{S})-1-isopropyl-4,7-dimethyl-1,2,6,8~{a}-tetrahydronaphthalene |
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| COCONUT ID | CNP0283257.1 |
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| InChIKey | KGEVYKNFJQYULL-DZGCQCFKSA-N |
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| InChI | InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6-7,9-10,13,15H,5,8H2,1-4H3/t13-,15+/m0/s1 |
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| SMILES | CC1=C[C@H]2C(=CC1)C(C)=CC[C@H]2C(C)C |
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Properties
| Molecular Formula | C15H22 |
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| Molecular Weight | 202.34 |
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| Exact Mass | 202.17215 |
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| Log P (ALogP) | 4.50 |
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| TPSA | 0.00 |
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| H-Bond Donors / Acceptors | 0 / 0 |
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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 | 0.55 |
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| NP-likeness | 2.42 |
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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.
