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COCONUT Compound
12738-23-7
CNP0177221.5 · C40H58O4 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 12738-23-7 |
|---|---|
| IUPAC Name | [(1~{S},3~{R},6~{S},12~{S},15~{R},16~{R})-15-(1,5-dimethylhex-4-enyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecanyl] (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate |
| COCONUT ID | CNP0177221.5 |
| InChIKey | FODTZLFLDFKIQH-AEUNZGHWSA-N |
| InChI | InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+/t27?,29-,32?,33?,34+,37-,38+,39-,40+/m1/s1 |
| SMILES | COC1=CC(/C=C/C(=O)O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H](C(C)CCC=C(C)C)CC[C@@]3(C)C5CCC4C2(C)C)=CC=C1O |
Properties
| Molecular Formula | C40H58O4 |
|---|---|
| Molecular Weight | 602.90 |
| Exact Mass | 602.43351 |
| Log P (ALogP) | 10.15 |
| TPSA | 55.76 |
| H-Bond Donors / Acceptors | 1 / 4 |
| Rotatable Bonds | 8 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.18 |
| NP-likeness | 2.68 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Triterpenoids |
| NP Class | Cycloartane triterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Steroids and steroid derivatives |
| Chemical Subclass | Cycloartanols and derivatives |
Reported in GR-MAPs Plants
| Oryza sativa | as “Oryza sativa” 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.