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COCONUT Compound
(2~{E},6~{E},10~{E})-13-[(1~{R},2~{R},4~{a}~{R},8~{a}~{R})-2-hydroxy-2,5,5,8~{a}-tetramethyl-6-oxo-decalin-1-yl]-2,6,10-trimethyl-trideca-2,6,10-trienoic acid
CNP0141897.2 · C30H48O4 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (2~{E},6~{E},10~{E})-13-[(1~{R},2~{R},4~{a}~{R},8~{a}~{R})-2-hydroxy-2,5,5,8~{a}-tetramethyl-6-oxo-decalin-1-yl]-2,6,10-trimethyl-trideca-2,6,10-trienoic acid |
|---|---|
| COCONUT ID | CNP0141897.2 |
| InChIKey | RLNHWDNOTXLOJQ-JMLPEAIGSA-N |
| InChI | InChI=1S/C30H48O4/c1-21(13-9-15-23(3)27(32)33)11-8-12-22(2)14-10-16-25-29(6)19-18-26(31)28(4,5)24(29)17-20-30(25,7)34/h11,14-15,24-25,34H,8-10,12-13,16-20H2,1-7H3,(H,32,33)/b21-11+,22-14+,23-15+/t24-,25+,29+,30+/m0/s1 |
| SMILES | C/C(=C\CC/C(C)=C/CC[C@@H]1[C@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@@]1(C)O)CC/C=C(\C)C(=O)O |
Properties
| Molecular Formula | C30H48O4 |
|---|---|
| Molecular Weight | 472.71 |
| Exact Mass | 472.35526 |
| Log P (ALogP) | 7.42 |
| TPSA | 74.60 |
| H-Bond Donors / Acceptors | 2 / 3 |
| Rotatable Bonds | 10 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.26 |
| NP-likeness | 2.70 |
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 wightii” 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.