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COCONUT Compound
beta-Hydroxyacteoside
CNP0274506.1 · C29H36O16 · View on COCONUT ↗
2D Structure
Identifiers
| Name | beta-Hydroxyacteoside |
|---|---|
| IUPAC Name | [(2~{R},3~{R},4~{R},5~{R},6~{R})-6-[2-(3,4-dihydroxyphenyl)-2-hydroxy-ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| COCONUT ID | CNP0274506.1 |
| CAS | 95587-86-3 |
| InChIKey | XDAXWJHQKZRSEY-XHJPSFMXSA-N |
| InChI | InChI=1S/C29H36O16/c1-12-22(37)23(38)24(39)29(42-12)45-27-25(40)28(41-11-19(35)14-4-6-16(32)18(34)9-14)43-20(10-30)26(27)44-21(36)7-3-13-2-5-15(31)17(33)8-13/h2-9,12,19-20,22-35,37-40H,10-11H2,1H3/b7-3+/t12-,19?,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 |
| SMILES | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCC(O)C3=CC=C(O)C(O)=C3)O[C@H](CO)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O |
Properties
| Molecular Formula | C29H36O16 |
|---|---|
| Molecular Weight | 640.59 |
| Exact Mass | 640.20034 |
| Log P (ALogP) | -1.53 |
| TPSA | 265.52 |
| H-Bond Donors / Acceptors | 10 / 16 |
| Rotatable Bonds | 10 |
| Lipinski's Rule of 5 Violations | 3 |
| QED Drug-likeness | 0.08 |
| NP-likeness | 1.67 |
Classification
| NP Pathway | Shikimates and Phenylpropanoids |
|---|---|
| NP Superclass | Phenylethanoids (C6-C2) |
| NP Class | Cinnamic acids and derivatives |
| Chemical Superclass | Phenylpropanoids and polyketides |
| Chemical Class | Cinnamic acids and derivatives |
| Chemical Subclass | Hydroxycinnamic acids and derivatives |
Reported in GR-MAPs Plants
| Callicarpa macrophylla | as “Callicarpa macrophylla” 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.