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COCONUT Compound
1H-Indol-3-ylacetyl-myo-inositol
CNP0104582.2 · C16H19NO7 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 1H-Indol-3-ylacetyl-myo-inositol |
|---|---|
| IUPAC Name | [(2~{R},3~{R},5~{S},6~{R})-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1~{H}-indol-3-yl)acetate |
| COCONUT ID | CNP0104582.2 |
| InChIKey | XUACNUJFOIKYPQ-BKQXGZDCSA-N |
| InChI | InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11-,12-,13+,14-,15-,16-/m1/s1 |
| SMILES | O=C(CC1=CNC2=CC=CC=C12)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O |
Properties
| Molecular Formula | C16H19NO7 |
|---|---|
| Molecular Weight | 337.33 |
| Exact Mass | 337.11615 |
| Log P (ALogP) | -1.56 |
| TPSA | 143.24 |
| H-Bond Donors / Acceptors | 6 / 7 |
| Rotatable Bonds | 3 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.37 |
| NP-likeness | 0.71 |
Classification
| NP Pathway | |
|---|---|
| NP Superclass | |
| NP Class | |
| Chemical Superclass | Organoheterocyclic compounds |
| Chemical Class | Indoles and derivatives |
| Chemical Subclass | Indoles |
Reported in GR-MAPs Plants
| Oryza sativa | as “Oryza sativa” 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.