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COCONUT Compound
50488-89-6
CNP0134879.1 · C21H20O10 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 50488-89-6 |
|---|---|
| IUPAC Name | 1,8-dihydroxy-3-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]anthracene-9,10-dione |
| COCONUT ID | CNP0134879.1 |
| CAS | 29010-56-8, 50488-89-6 |
| InChIKey | ASQHVCDULHERIH-JNHRPPPUSA-N |
| InChI | InChI=1S/C21H20O10/c22-6-13-17(26)19(28)20(29)21(31-13)30-7-8-4-10-15(12(24)5-8)18(27)14-9(16(10)25)2-1-3-11(14)23/h1-5,13,17,19-24,26,28-29H,6-7H2/t13-,17-,19+,20-,21-/m1/s1 |
| SMILES | O=C1C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C12 |
Properties
| Molecular Formula | C21H20O10 |
|---|---|
| Molecular Weight | 432.38 |
| Exact Mass | 432.10565 |
| Log P (ALogP) | -0.81 |
| TPSA | 173.98 |
| H-Bond Donors / Acceptors | 6 / 10 |
| Rotatable Bonds | 4 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.31 |
| NP-likeness | 1.78 |
Classification
| NP Pathway | Polyketides |
|---|---|
| NP Superclass | Polycyclic aromatic polyketides |
| NP Class | Anthraquinones and anthrones |
| Chemical Superclass | Benzenoids |
| Chemical Class | Anthracenes |
| Chemical Subclass | Anthraquinones |
Reported in GR-MAPs Plants
| Cassia angustifolia | as “Senna alexandrina” 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.