1D-1-O-(indol-3-yl)acetyl-myo-inositol
PubChem CID: 440152
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| Compound Synonyms | 1D-1-O-(indol-3-yl)acetyl-myo-inositol, Indol-3-ylacetyl-1D-myo-inositol, Indole-3-acetyl-myo-inositol, [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate, Indol-3-ylacetyl-myo-inositol, CHEBI:15711, indole-3-acetyl-1D-myo-inositol, 1h-indol-3-ylacetyl-myo-inositol, CHEBI:167913, 2-Q-(Indole-3-acetyl)-myo-inositol, 1-DL-(Indole-3-acetyl)-myo-inositol, Q27098200 |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 24.0 |
| Description | Present in Oryza sativa (rice) and Zea mays (corn). 1H-Indol-3-ylacetyl-myo-inositol is found in cereals and cereal products, rice, and corn. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate |
| Prediction Hob | 0.0 |
| Class | Indoles and derivatives |
| Xlogp | -1.5 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indolyl carboxylic acids and derivatives |
| Molecular Formula | C16H19NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUACNUJFOIKYPQ-ONKIVUJISA-N |
| Fcsp3 | 0.4375 |
| Rotatable Bond Count | 4.0 |
| Synonyms | 1-DL-(Indole-3-acetyl)-myo-inositol, 2-Q-(Indole-3-acetyl)-myo-inositol, indol-3-Ylacetyl-1D-myo-inositol, indol-3-Ylacetyl-myo-inositol, Indole-3-acetyl-1D-myo-inositol, Indole-3-acetyl-myo-inositol, Indole-3-ylacetyl-myo-inositol |
| Substituent Name | Indole-3-acetic acid derivative, Indole, Cyclitol derivative, Cyclohexanol, Benzenoid, Substituted pyrrole, Heteroaromatic compound, Pyrrole, Cyclic alcohol, Secondary alcohol, Polyol, Carboxylic acid ester, 1,2-diol, Azacycle, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | 1D-1-O-(indol-3-yl)acetyl-myo-inositol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 337.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 337.116 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 337.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9936336000000002 |
| 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 | C1=CC=C2C(=C1)C(=CN2)CC(=O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all