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COCONUT Compound
XUEHVOLRMXNRKQ-HKGGGCDWSA-N
CNP0191793.1 · C15H24 · View on COCONUT ↗
2D Structure
Identifiers
| Name | XUEHVOLRMXNRKQ-HKGGGCDWSA-N |
|---|---|
| IUPAC Name | (6~{S},7~{R},10~{S})-7-isopropyl-4,10-dimethyl-tricyclo[4.4.0.0^{1,5}]dec-3-ene |
| COCONUT ID | CNP0191793.1 |
| InChIKey | XUEHVOLRMXNRKQ-HKGGGCDWSA-N |
| InChI | InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12+,13?,14-,15?/m0/s1 |
| SMILES | CC1=CCC23C1[C@@H]2[C@@H](C(C)C)CC[C@@H]3C |
Properties
| Molecular Formula | C15H24 |
|---|---|
| Molecular Weight | 204.36 |
| Exact Mass | 204.18780 |
| Log P (ALogP) | 4.27 |
| TPSA | 0.00 |
| H-Bond Donors / Acceptors | 0 / 0 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.56 |
| NP-likeness | 3.13 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Sesquiterpenoids |
| NP Class | Cubebane sesquiterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Sesquiterpenoids |
Reported in GR-MAPs Plants
| Cymbopogon martini | as “Cymbopogon martinii” in COCONUT |
|---|
References (3)
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.