Antiarone A
PubChem CID: 42607769
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Antiarone A, 2-((3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl)methylidene)-4,6-dihydroxy-5-(3-methylbut-2-enyl)-1-benzofuran-3-one, 2-[[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]methylidene]-4,6-dihydroxy-5-(3-methylbut-2-enyl)-1-benzofuran-3-one, CHEBI:197217, LMPK12130037, 128883-66-9, 2-[[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]methylidene]-4,6-dihydroxy-5-(3-methylbut-2-enyl)-1-benzouran-3-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(CC2CCCCC2)CC2CCCCC21 |
| Np Classifier Class | Aurones |
| Deep Smiles | CC=CCccO)cccc6O))C=O)C=Ccccccc6CC=CC)C)))))O))O))))))O5))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Aurone flavonoids |
| Scaffold Graph Node Level | OC1C(CC2CCCCC2)OC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]methylidene]-4,6-dihydroxy-5-(3-methylbut-2-enyl)-1-benzofuran-3-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H26O6 |
| Scaffold Graph Node Bond Level | O=C1C(=Cc2ccccc2)Oc2ccccc21 |
| Inchi Key | SFSKUBOZWLSXOU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | antiarone a |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, cC=C1OccC1=O, cO |
| Compound Name | Antiarone A |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| 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/C25H26O6/c1-13(2)5-8-16-15(7-10-18(26)23(16)28)11-21-25(30)22-20(31-21)12-19(27)17(24(22)29)9-6-14(3)4/h5-7,10-12,26-29H,8-9H2,1-4H3 |
| Smiles | CC(=CCC1=C(C=CC(=C1O)O)C=C2C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Antiaris Toxicaria (Plant) Rel Props:Reference:ISBN:9788172362089