Aloesone
PubChem CID: 5317700
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| Compound Synonyms | Aloesone, 40738-40-7, UNII-5O7KO4M2YY, 5O7KO4M2YY, 2-Acetonyl-7-hydroxy-5-methyl-chromen-4-one, 2-actonyl-7-hydroxy-5-methylchromone, 7-hydroxy-5-methyl-2-(2-oxopropyl)-4H-chromen-4-one, 2-(2-Oxopropyl)-7-hydroxy-5-methyl-4H-1-benzopyran-4-one, 5-methyl-7-hydroxy-2-(2'oxopropyl)chromone, CHEBI:59878, DTXSID20193721, 7-hydroxy-5-methyl-2-(2-oxopropyl)chromen-4-one, 2-acetonyl-7-hydroxy-5-methylchromone, 4H-1-Benzopyran-4-one, 7-hydroxy-5-methyl-2-(2-oxopropyl)-, DTXCID60116212, PS-18466, F78279, Q27126933 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Chromones |
| Deep Smiles | CC=O)Cccc=O)cco6)cccc6C)))O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCOC2CCCCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 372.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-5-methyl-2-(2-oxopropyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H12O4 |
| Scaffold Graph Node Bond Level | O=c1ccoc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHELBXAAAYUKCT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2307692307692307 |
| Logs | -2.255 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.335 |
| Synonyms | aloesone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, c=O, cO, coc |
| Compound Name | Aloesone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 232.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.8288511176470583 |
| Inchi | InChI=1S/C13H12O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,15H,4H2,1-2H3 |
| Smiles | CC1=CC(=CC2=C1C(=O)C=C(O2)CC(=O)C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Chromanes |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Perryi (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163