Isoeugenitin
PubChem CID: 12310980
Connections displayed (default: 10).
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| Compound Synonyms | Isoeugenitin, X5SHN96AQD, 5-hydroxy-7-methoxy-2,8-dimethyl-4h-1-benzopyran-4-one, 519-18-6, UNII-X5SHN96AQD, 7-Methoxy-2,8-dimethyl-5-oxidanyl-chromen-4-one, 4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2,8-dimethyl-, 3-amino-4-(4-toluidino)benzoic acid, 5-HYDROXY-7-METHOXY-2,8-DIMETHYLCHROMEN-4-ONE, CHEBI:174117, DTXSID901211170 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Description | Constituent of Eugenia caryophyllata (clove). Isoeugenitin is found in herbs and spices and cloves. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 323.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-7-methoxy-2,8-dimethylchromen-4-one |
| Prediction Hob | 1.0 |
| Class | Benzopyrans |
| Xlogp | 2.5 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Molecular Formula | C12H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DFAAYQHTFVTATL-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -2.852 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.372 |
| Synonyms | 3-amino-4-(4-toluidino)benzoic acid, 3-amino-4-[(4-methylphenyl)amino]benzoic acid, 5-Hydroxy-7-methoxy-2,8-dimethyl-4H-1-benzopyran-4-one, Isoeugenitin |
| Substituent Name | Chromone, Methoxyphenol, Nitrotoluene, P-cresol, Anisole, Pyranone, Alkyl aryl ether, Benzenoid, Pyran, Heteroaromatic compound, Vinylogous acid, Oxacycle, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Compound Name | Isoeugenitin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 220.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6476887999999996 |
| Inchi | InChI=1S/C12H12O4/c1-6-4-8(13)11-9(14)5-10(15-3)7(2)12(11)16-6/h4-5,14H,1-3H3 |
| Smiles | CC1=CC(=O)C2=C(O1)C(=C(C=C2O)OC)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Sajanense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Jacutica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Avrainvillea Rawsonii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Bersama Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cassia Jahnii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Damnacanthus Major (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Piper Attenuatum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rubus Sanctus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Stauntonia Hexaphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Strychnos Triplinervia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all