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COCONUT Compound
(1R,8S,9S,10S)-4,8-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),4-diene-3,6,15-trione
CNP0117088.2 · C20H24O6 · View on COCONUT ↗
2D Structure
Identifiers
| Name | (1R,8S,9S,10S)-4,8-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),4-diene-3,6,15-trione |
|---|---|
| IUPAC Name | (1~{R},8~{S},9~{S},10~{S})-4,8-dihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2(7),4-diene-3,6,15-trione |
| COCONUT ID | CNP0117088.2 |
| InChIKey | OMMKXICLKWYTNA-FORWCCJISA-N |
| InChI | InChI=1S/C20H24O6/c1-8(2)9-12(21)10-11(15(24)13(9)22)20-7-5-6-19(3,4)17(20)16(14(10)23)26-18(20)25/h8,14,16-17,22-23H,5-7H2,1-4H3/t14-,16+,17-,20-/m0/s1 |
| SMILES | CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@H](O)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13 |
Properties
| Molecular Formula | C20H24O6 |
|---|---|
| Molecular Weight | 360.41 |
| Exact Mass | 360.15729 |
| Log P (ALogP) | 2.02 |
| TPSA | 100.90 |
| H-Bond Donors / Acceptors | 2 / 6 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.55 |
| NP-likeness | 2.99 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Abietane diterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Terpene lactones |
Reported in GR-MAPs Plants
| Salvia officinalis | as “Salvia officinalis” 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.