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COCONUT Compound
Mitissiols B
CNP0170358.3 · C15H22O3 · View on COCONUT ↗
2D Structure
Identifiers
| Name | Mitissiols B |
|---|---|
| IUPAC Name | (1~{R},4~{E},7~{E},10~{S},11~{R})-10-hydroxy-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one |
| COCONUT ID | CNP0170358.3 |
| InChIKey | RDLBMGQYIXTJNY-IGVCNYCUSA-N |
| InChI | InChI=1S/C15H22O3/c1-10-6-5-8-15(4)13(18-15)12(17)14(2,3)9-7-11(10)16/h6-7,9,12-13,17H,5,8H2,1-4H3/b9-7+,10-6+/t12-,13-,15-/m1/s1 |
| SMILES | C/C1=C\CC[C@@]2(C)O[C@@H]2[C@@H](O)C(C)(C)/C=C/C1=O |
Properties
| Molecular Formula | C15H22O3 |
|---|---|
| Molecular Weight | 250.34 |
| Exact Mass | 250.15689 |
| Log P (ALogP) | 2.40 |
| TPSA | 49.83 |
| H-Bond Donors / Acceptors | 1 / 3 |
| Rotatable Bonds | 0 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.67 |
| NP-likeness | 2.98 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Sesquiterpenoids |
| NP Class | Humulane sesquiterpenoids |
| Chemical Superclass | Organic oxygen compounds |
| Chemical Class | Organooxygen compounds |
| Chemical Subclass | Alcohols and polyols |
Reported in GR-MAPs Plants
| Syringa pinnatifolia | as “Syringa pinnatifolia” 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.