[(2~{S},3~{S},4~{R})-2,3,4-trihydroxyicosyl] (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
CNP0249214.1 · C30H50O7 · View on COCONUT ↗
Identifiers
| IUPAC Name | [(2~{S},3~{S},4~{R})-2,3,4-trihydroxyicosyl] (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate |
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| COCONUT ID | CNP0249214.1 |
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| InChIKey | DVPDGBVIQHVDNG-QPZFFLIESA-N |
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| InChI | InChI=1S/C30H50O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(32)30(35)27(33)23-37-29(34)21-19-24-18-20-25(31)28(22-24)36-2/h18-22,26-27,30-33,35H,3-17,23H2,1-2H3/b21-19+/t26-,27+,30+/m1/s1 |
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| SMILES | CCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](O)COC(=O)/C=C/C1=CC=C(O)C(OC)=C1 |
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Properties
| Molecular Formula | C30H50O7 |
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| Molecular Weight | 522.72 |
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| Exact Mass | 522.35565 |
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| Log P (ALogP) | 5.91 |
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| TPSA | 116.45 |
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| H-Bond Donors / Acceptors | 4 / 7 |
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| Rotatable Bonds | 22 |
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| Lipinski's Rule of 5 Violations | 2 |
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| QED Drug-likeness | 0.08 |
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| NP-likeness | 0.99 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | |
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| NP Class | |
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| Chemical Superclass | Lipids and lipid-like molecules |
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| Chemical Class | Fatty Acyls |
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| Chemical Subclass | Fatty alcohols |
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Reported in GR-MAPs Plants
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.
