Aloesol
PubChem CID: 5318230
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| Compound Synonyms | dl-Aloesol, Aloesol, 104871-04-7, 7-hydroxy-2-(2-hydroxypropyl)-5-methylchromen-4-one, 94356-35-1, 7-hydroxy-2-(2-hydroxypropyl)-5-methyl-4H-chromen-4-one, CHEBI:174202, HY-N8846, AKOS040761633, CS-0149164, F92984, 7-hydroxy-2-(2-hydroxypropyl)-5-methylchromone, 2-(2'-hydroxypropyl)-5-methyl-7-hydroxychromone, 7-Hydroxy-2-(2-hydroxypropyl)-5-methyl-4H-1-benzopyran-4-one, 9CI |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Description | Constituent of Aloe subspecies and Chinese rhubarb. Aloesol is found in green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 336.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-2-(2-hydroxypropyl)-5-methylchromen-4-one |
| Prediction Hob | 1.0 |
| Class | Benzopyrans |
| Xlogp | 1.6 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Molecular Formula | C13H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZYCNQWOKCMJKEZ-UHFFFAOYSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -3.486 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.265 |
| Synonyms | 7-Hydroxy-2-(2-hydroxypropyl)-5-methyl-4H-1-benzopyran-4-one, 9CI, 7-Hydroxy-2-(2-hydroxypropyl)-5-methylchromone, 7-Hydroxy-2-(2-hydroxypropyl)-5-methyl-4H-1-benzopyran-4-one, 9ci |
| Compound Name | Aloesol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 234.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.0870503176470585 |
| Inchi | InChI=1S/C13H14O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,8,14-15H,4H2,1-2H3 |
| Smiles | CC1=CC(=CC2=C1C(=O)C=C(O2)CC(C)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Chromones |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all