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COCONUT Compound
(8R)-3beta,8-dihydroxypolypoda-13E,17E,21-triene
CNP0105141.1 · C30H52O2 · View on COCONUT ↗
2D Structure
Identifiers
| Name | (8R)-3beta,8-dihydroxypolypoda-13E,17E,21-triene |
|---|---|
| IUPAC Name | (2~{S},4~{a}~{S},5~{R},6~{R},8~{a}~{R})-1,1,4~{a},6-tetramethyl-5-[(3~{E},7~{E})-4,8,12-trimethyltrideca-3,7,11-trienyl]decalin-2,6-diol |
| COCONUT ID | CNP0105141.1 |
| CAS | 89362-84-5 |
| InChIKey | QGERZRKJXVVRQA-NJACTVBXSA-N |
| InChI | InChI=1S/C30H52O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-26-29(7)20-19-27(31)28(5,6)25(29)18-21-30(26,8)32/h12,14,16,25-27,31-32H,9-11,13,15,17-21H2,1-8H3/b23-14+,24-16+/t25-,26+,27-,29-,30+/m0/s1 |
| SMILES | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@H]1[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC[C@@]1(C)O |
Properties
| Molecular Formula | C30H52O2 |
|---|---|
| Molecular Weight | 444.74 |
| Exact Mass | 444.39673 |
| Log P (ALogP) | 8.15 |
| TPSA | 40.46 |
| H-Bond Donors / Acceptors | 2 / 2 |
| Rotatable Bonds | 9 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.35 |
| NP-likeness | 2.66 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Triterpenoids |
| NP Class | Polypodane triterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Triterpenoids |
Reported in GR-MAPs Plants
| Commiphora wightii | as “Commiphora mukul” in COCONUT |
|---|
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.