(+)-cis,cis-Nepetalactone
CNP0391394.2 · C10H14O2 · View on COCONUT ↗
Identifiers
| Name | (+)-cis,cis-Nepetalactone |
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| IUPAC Name | (4~{a}~{R},7~{S},7~{a}~{S})-4,7-dimethyl-5,6,7,7~{a}-tetrahydro-4~{a}~{H}-cyclopenta[c]pyran-1-one |
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| COCONUT ID | CNP0391394.2 |
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| CAS | 21651-53-6 |
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| InChIKey | ZDKZHVNKFOXMND-XVYDVKMFSA-N |
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| InChI | InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8-,9-/m0/s1 |
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| SMILES | CC1=COC(=O)[C@H]2[C@@H](C)CC[C@@H]12 |
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Properties
| Molecular Formula | C10H14O2 |
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| Molecular Weight | 166.22 |
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| Exact Mass | 166.09938 |
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| Log P (ALogP) | 2.11 |
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| TPSA | 26.30 |
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| H-Bond Donors / Acceptors | 0 / 2 |
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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 | 0.52 |
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| NP-likeness | 2.71 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Monoterpenoids |
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| NP Class | Iridoids monoterpenoids |
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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 | Terpene lactones |
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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.
