.beta.-Acoradiene
CNP0222112.5 · C15H24 · View on COCONUT ↗
Identifiers
| Name | .beta.-Acoradiene |
|---|
| IUPAC Name | (1~{S},4~{R},5~{R})-4-isopropenyl-1,8-dimethyl-spiro[4.5]dec-8-ene |
|---|
| COCONUT ID | CNP0222112.5 |
|---|
| InChIKey | DVBSKQAFCDJNSL-ZNMIVQPWSA-N |
|---|
| InChI | InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14+,15-/m0/s1 |
|---|
| SMILES | C=C(C)[C@H]1CC[C@H](C)[C@@]12CC=C(C)CC2 |
|---|
Properties
| Molecular Formula | C15H24 |
|---|
| Molecular Weight | 204.36 |
|---|
| Exact Mass | 204.18780 |
|---|
| Log P (ALogP) | 4.73 |
|---|
| TPSA | 0.00 |
|---|
| H-Bond Donors / Acceptors | 0 / 0 |
|---|
| Rotatable Bonds | 1 |
|---|
| Lipinski's Rule of 5 Violations | 0 |
|---|
| QED Drug-likeness | 0.54 |
|---|
| NP-likeness | 3.35 |
|---|
Classification
| NP Pathway | Terpenoids |
|---|
| NP Superclass | Sesquiterpenoids |
|---|
| NP Class | Acorane sesquiterpenoids |
|---|
| Chemical Superclass | Hydrocarbons |
|---|
| Chemical Class | Unsaturated hydrocarbons |
|---|
| Chemical Subclass | Branched unsaturated hydrocarbons |
|---|
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.
