Aurone
PubChem CID: 6537099
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| Compound Synonyms | Aurone, (2Z)-2-benzylidene-1-benzofuran-3-one, 582-04-7, (2Z)-2-benzylidene-1-benzofuran-3(2H)-one, CHEBI:47964, (Z)-AURONE, 2-Benzylidene-coumaran-3-one, SCHEMBL305100, CHEMBL1315175, 2-benzylidene-3(2H)-benzofuranone, 2-Benzylidenebenzofuran-3(2H)-one, CMLD3_000104, STL169317, AKOS005367133, NCGC00090520-01, 2-[(Z)-1-PHENYLMETHYLIDENE]-1-BENZOFURAN-3-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(CC2CCCCC2)CC2CCCCC21 |
| Np Classifier Class | Aurones |
| Deep Smiles | O=C/C=C/cccccc6)))))))/Occ5cccc6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Aurone flavonoids |
| Scaffold Graph Node Level | OC1C(CC2CCCCC2)OC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 326.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z)-2-benzylidene-1-benzofuran-3-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O2 |
| Scaffold Graph Node Bond Level | O=C1C(=Cc2ccccc2)Oc2ccccc21 |
| Inchi Key | OMUOMODZGKSORV-UVTDQMKNSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | aurone |
| Esol Class | Soluble |
| Functional Groups | c/C=C1OccC1=O |
| Compound Name | Aurone |
| Exact Mass | 222.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 222.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H10O2/c16-15-12-8-4-5-9-13(12)17-14(15)10-11-6-2-1-3-7-11/h1-10H/b14-10- |
| Smiles | C1=CC=C(C=C1)/C=C\2/C(=O)C3=CC=CC=C3O2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Scariosus (Plant) Rel Props:Reference:ISBN:9770972795006