×
![]()
COCONUT Compound
CARNOSALDEHYDE
CNP0223126.1 · C20H28O3 · View on COCONUT ↗
2D Structure
Identifiers
| Name | CARNOSALDEHYDE |
|---|---|
| IUPAC Name | (4~{a}~{R},10~{a}~{S})-5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-4~{a}-carbaldehyde |
| COCONUT ID | CNP0223126.1 |
| InChIKey | RCVGXYUBWJMZTF-MGPUTAFESA-N |
| InChI | InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-15-19(3,4)8-5-9-20(15,11-21)16(13)18(23)17(14)22/h10-12,15,22-23H,5-9H2,1-4H3/t15-,20+/m0/s1 |
| SMILES | CC(C)C1=CC2=C(C(O)=C1O)[C@@]1(C=O)CCCC(C)(C)[C@@H]1CC2 |
Properties
| Molecular Formula | C20H28O3 |
|---|---|
| Molecular Weight | 316.44 |
| Exact Mass | 316.20384 |
| Log P (ALogP) | 4.43 |
| TPSA | 57.53 |
| H-Bond Donors / Acceptors | 2 / 3 |
| Rotatable Bonds | 2 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.63 |
| NP-likeness | 2.24 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Abietane diterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Diterpenoids |
Reported in GR-MAPs Plants
| Salvia officinalis | as “Salvia officinalis” in COCONUT |
|---|
References (2)
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.