(2~{S},3~{R})-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(1~{S},8~{R},14~{R})-1,8,14-trimethylhexadecoxy]chroman-4-one
CNP0334005.1 · C34H50O6 · View on COCONUT ↗
Identifiers
| IUPAC Name | (2~{S},3~{R})-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(1~{S},8~{R},14~{R})-1,8,14-trimethylhexadecoxy]chroman-4-one |
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| COCONUT ID | CNP0334005.1 |
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| InChIKey | ILVMIKCIKCNGTE-YJQYZPHESA-N |
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| InChI | InChI=1S/C34H50O6/c1-5-23(2)13-10-8-11-15-24(3)14-9-6-7-12-16-25(4)39-34-32(38)31-29(37)21-28(36)22-30(31)40-33(34)26-17-19-27(35)20-18-26/h17-25,33-37H,5-16H2,1-4H3/t23-,24-,25+,33+,34+/m1/s1 |
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| SMILES | CC[C@@H](C)CCCCC[C@H](C)CCCCCC[C@H](C)O[C@H]1C(=O)C2=C(O)C=C(O)C=C2O[C@H]1C1=CC=C(O)C=C1 |
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Properties
| Molecular Formula | C34H50O6 |
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| Molecular Weight | 554.77 |
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| Exact Mass | 554.36074 |
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| Log P (ALogP) | 8.87 |
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| TPSA | 96.22 |
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| H-Bond Donors / Acceptors | 3 / 6 |
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| Rotatable Bonds | 17 |
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| Lipinski's Rule of 5 Violations | 2 |
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| QED Drug-likeness | 0.17 |
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| NP-likeness | 1.52 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Flavonoids |
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| NP Class | Flavanones |
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| Chemical Superclass | Phenylpropanoids and polyketides |
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| Chemical Class | Flavonoids |
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| Chemical Subclass | Flavans |
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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.
