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COCONUT Compound
Phellatin
CNP0168274.1 · C26H30O12 · View on COCONUT ↗
2D Structure
Identifiers
| Name | Phellatin |
|---|---|
| IUPAC Name | 3,5-dihydroxy-6-(3-hydroxy-3-methyl-butyl)-2-(4-hydroxyphenyl)-7-[(2~{S},4~{S},5~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one |
| COCONUT ID | CNP0168274.1 |
| InChIKey | BQLZQPGWNVTIHR-AWGWVDLJSA-N |
| InChI | InChI=1S/C26H30O12/c1-26(2,35)8-7-13-14(37-25-23(34)21(32)19(30)16(10-27)38-25)9-15-17(18(13)29)20(31)22(33)24(36-15)11-3-5-12(28)6-4-11/h3-6,9,16,19,21,23,25,27-30,32-35H,7-8,10H2,1-2H3/t16?,19-,21+,23?,25-/m1/s1 |
| SMILES | CC(C)(O)CCC1=C(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)C=C2OC(C3=CC=C(O)C=C3)=C(O)C(=O)C2=C1O |
Properties
| Molecular Formula | C26H30O12 |
|---|---|
| Molecular Weight | 534.51 |
| Exact Mass | 534.17373 |
| Log P (ALogP) | 0.46 |
| TPSA | 210.51 |
| H-Bond Donors / Acceptors | 8 / 12 |
| Rotatable Bonds | 7 |
| Lipinski's Rule of 5 Violations | 3 |
| QED Drug-likeness | 0.21 |
| NP-likeness | 2.06 |
Classification
| NP Pathway | Shikimates and Phenylpropanoids |
|---|---|
| NP Superclass | Stilbenoids |
| NP Class | Flavonols |
| Chemical Superclass | Phenylpropanoids and polyketides |
| Chemical Class | Flavonoids |
| Chemical Subclass | Flavonoid glycosides |
Reported in GR-MAPs Plants
| Cymbopogon flexuosus | as “Cymbopogon flexuosus” 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.