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COCONUT Compound
DTXSID301162090
CNP0322062.1 · C18H24O12 · View on COCONUT ↗
2D Structure
Identifiers
| Name | DTXSID301162090 |
|---|---|
| IUPAC Name | [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl] 4-hydroxybenzoate |
| COCONUT ID | CNP0322062.1 |
| CAS | 223261-31-2 |
| InChIKey | QDXPYWCJJZAQEN-MXPJOOHKSA-N |
| InChI | InChI=1S/C18H24O12/c19-6-18(26)7-28-17(14(18)24)27-5-10-11(21)12(22)13(23)16(29-10)30-15(25)8-1-3-9(20)4-2-8/h1-4,10-14,16-17,19-24,26H,5-7H2/t10-,11-,12+,13-,14+,16+,17-,18-/m1/s1 |
| SMILES | O=C(O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(O)C=C1 |
Properties
| Molecular Formula | C18H24O12 |
|---|---|
| Molecular Weight | 432.38 |
| Exact Mass | 432.12678 |
| Log P (ALogP) | -3.19 |
| TPSA | 195.60 |
| H-Bond Donors / Acceptors | 7 / 12 |
| Rotatable Bonds | 6 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.22 |
| NP-likeness | 2.27 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Monoterpenoids |
| NP Class | Iridoids monoterpenoids |
| Chemical Superclass | Benzenoids |
| Chemical Class | Benzene and substituted derivatives |
| Chemical Subclass | Benzoic acids and derivatives |
Reported in GR-MAPs Plants
| Salvia officinalis | as “Salvia officinalis” 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.