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COCONUT Compound
NEGUNDOIN F
CNP0278627.1 · C20H32O2 · View on COCONUT ↗
2D Structure
Identifiers
| Name | NEGUNDOIN F |
|---|---|
| IUPAC Name | 2-[2-[(1~{R},3~{S},6~{S})-3-hydroxy-2,2,6-trimethyl-cyclohexyl]ethyl]-4-isopropyl-phenol |
| COCONUT ID | CNP0278627.1 |
| InChIKey | MJTUPLOMIYNKBY-YJLNNSPDSA-N |
| InChI | InChI=1S/C20H32O2/c1-13(2)15-8-10-18(21)16(12-15)7-9-17-14(3)6-11-19(22)20(17,4)5/h8,10,12-14,17,19,21-22H,6-7,9,11H2,1-5H3/t14-,17+,19-/m0/s1 |
| SMILES | CC(C)C1=CC=C(O)C(CC[C@@H]2[C@@H](C)CC[C@H](O)C2(C)C)=C1 |
Properties
| Molecular Formula | C20H32O2 |
|---|---|
| Molecular Weight | 304.47 |
| Exact Mass | 304.24023 |
| Log P (ALogP) | 4.88 |
| TPSA | 40.46 |
| H-Bond Donors / Acceptors | 2 / 2 |
| Rotatable Bonds | 4 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.83 |
| NP-likeness | 1.56 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Secoabietane diterpenoids |
| Chemical Superclass | Benzenoids |
| Chemical Class | Benzene and substituted derivatives |
| Chemical Subclass | Cumenes |
Reported in GR-MAPs Plants
| Vitex negundo | as “Vitex negundo” 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.