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COCONUT Compound
[(11S)-5-acetyloxy-12,12-dimethyl-6-propan-2-yl-4-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7-tetraenyl] acetate
CNP0142672.1 · C24H32O4 · View on COCONUT ↗
2D Structure
Identifiers
| Name | [(11S)-5-acetyloxy-12,12-dimethyl-6-propan-2-yl-4-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7-tetraenyl] acetate |
|---|---|
| IUPAC Name | [(11~{S})-4-acetoxy-6-isopropyl-12,12-dimethyl-5-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7-tetraenyl] acetate |
| COCONUT ID | CNP0142672.1 |
| InChIKey | ZRKDARPAWIQXGK-OAQYLSRUSA-N |
| InChI | InChI=1S/C24H32O4/c1-14(2)19-12-17-9-10-21-18(8-7-11-24(21,5)6)13-20(17)23(28-16(4)26)22(19)27-15(3)25/h8,12,14,21H,7,9-11,13H2,1-6H3/t21-/m1/s1 |
| SMILES | CC(=O)OC1=C(C(C)C)C=C2CC[C@@H]3C(=CCCC3(C)C)CC2=C1OC(C)=O |
Properties
| Molecular Formula | C24H32O4 |
|---|---|
| Molecular Weight | 384.52 |
| Exact Mass | 384.23006 |
| Log P (ALogP) | 5.51 |
| TPSA | 52.60 |
| H-Bond Donors / Acceptors | 0 / 4 |
| Rotatable Bonds | 3 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.39 |
| NP-likeness | 1.69 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Icetexane diterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Diterpenoids |
Reported in GR-MAPs Plants
| Coleus barbatus syn. coleus forskohlii | as “Coleus barbatus; Plectranthus barbatus” in COCONUT |
|---|
References (1)
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.