Dhelwangin
PubChem CID: 54695756
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| Compound Synonyms | Pogostone, 23800-56-8, DHELWANGIN, QG8U8GA5EP, 4-HYDROXY-6-METHYL-3-(4-METHYLPENTANOYL)PYRAN-2-ONE, 2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(4-methyl-1-oxopentyl)-, 4-Hydroxy-6-methyl-3-(4-methylpentanoyl)-2H-pyran-2-one, 4-hydroxy-6-methyl-3-(4-methyl-1-oxopentyl)-2H-pyran-2-one, 4-hydroxy-6-methyl-3-(4-methylpentanoyl)-2-pyrone, DTXSID001019967, 6-Methyl-3-(4-methylpentanoyl)-4-oxidanyl-pyran-2-one, 4-Hydroxy-6-methyl-3-(4-methyl-1-oxopentyl)-2H-pyran-2-one, 9CI, Pogostone?, Pogostone (Standard), UNII-QG8U8GA5EP, SCHEMBL131729, HY-N1416R, CHEBI:138756, DTXCID901477827, GLXC-14099, HY-N1416, MFCD09837856, s9094, AKOS026745813, AKOS028108224, CCG-266750, FP45128, AC-34255, DA-76970, MS-23260, 1ST163697, CS-0016840, NS00067912 |
|---|---|
| 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 | CC1CCCCC1 |
| Np Classifier Class | 2-pyrone derivatives |
| Deep Smiles | CCCCC=O)ccO)ccoc6=O)))C))))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCO1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 374.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-6-methyl-3-(4-methylpentanoyl)pyran-2-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.6 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O4 |
| Scaffold Graph Node Bond Level | O=c1cccco1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AJFJTORMMHWKFW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -3.0 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 1.86 |
| Synonyms | 4-Hydroxy-6-methyl-3-(4-methyl-1-oxopentyl)-2H-pyran-2-one, 9ci, Pogostone, dhelwangin, pogostone |
| Esol Class | Soluble |
| Functional Groups | c=O, cC(C)=O, cO, coc |
| Compound Name | Dhelwangin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 224.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.3572871999999996 |
| Inchi | InChI=1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,14H,4-5H2,1-3H3 |
| Smiles | CC1=CC(=C(C(=O)O1)C(=O)CCC(C)C)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aryl alkyl ketones |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pogostemon Heyneanus (Plant) Rel Props:Reference:ISBN:9788185042053