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COCONUT Compound
[(1~{R},4~{a}~{R},4~{b}~{S},10~{a}~{S})-7-isopropyl-1,4~{a}-dimethyl-2,3,4,4~{b},5,6,10,10~{a}-octahydrophenanthren-1-yl]methanol
CNP0229894.2 · C20H32O · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | [(1~{R},4~{a}~{R},4~{b}~{S},10~{a}~{S})-7-isopropyl-1,4~{a}-dimethyl-2,3,4,4~{b},5,6,10,10~{a}-octahydrophenanthren-1-yl]methanol |
|---|---|
| COCONUT ID | CNP0229894.2 |
| InChIKey | GQRUHVMVWNKUFW-YSTOQKLRSA-N |
| InChI | InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3/t17-,18-,19+,20-/m1/s1 |
| SMILES | CC(C)C1=CC2=CC[C@@H]3[C@](C)(CO)CCC[C@]3(C)[C@@H]2CC1 |
Properties
| Molecular Formula | C20H32O |
|---|---|
| Molecular Weight | 288.47 |
| Exact Mass | 288.24532 |
| Log P (ALogP) | 5.11 |
| TPSA | 20.23 |
| H-Bond Donors / Acceptors | 1 / 1 |
| Rotatable Bonds | 2 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.75 |
| NP-likeness | 3.04 |
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
| Ocimum sanctum | as “Ocimum tenuiflorum” in COCONUT |
|---|---|
| Ocimum tenuiflorum | as “Ocimum tenuiflorum” 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.