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COCONUT Compound
[-]-Isoaromadendrene[V]
CNP0284102.4 · C15H24 · View on COCONUT ↗
2D Structure
Identifiers
| Name | [-]-Isoaromadendrene[V] |
|---|---|
| IUPAC Name | (1~{a}~{S},4~{a}~{R},7~{S},7~{a}~{S},7~{b}~{R})-1,1,7-trimethyl-4-methylene-2,3,4~{a},5,6,7,7~{a},7~{b}-octahydro-1~{a}~{H}-cyclopropa[e]azulene |
| COCONUT ID | CNP0284102.4 |
| InChIKey | ITYNGVSTWVVPIC-PEDHHIEDSA-N |
| InChI | InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11-,12-,13-,14-/m0/s1 |
| SMILES | C=C1CC[C@H]2[C@@H]([C@H]3[C@@H](C)CC[C@@H]13)C2(C)C |
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 | 0 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.52 |
| NP-likeness | 3.36 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Sesquiterpenoids |
| NP Class | Aromadendrane sesquiterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Sesquiterpenoids |
Reported in GR-MAPs Plants
| Acorus calamus | as “Acorus calamus” 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.