8-Formyl-2,5,7-trihydroxy-6-methylflavanone
PubChem CID: 10018499
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| Compound Synonyms | Desmal, 8-Formyl-2,5,7-trihydroxy-6-methylflavanone, 149250-49-7, 8-formyl-2,5,7-trihydroxy-6-methyl-flavanone, 2H-1-Benzopyran-8-carboxaldehyde, 3,4-dihydro-2,5,7-trihydroxy-6-methyl-4-oxo-2-phenyl-, SCHEMBL1527450, DTXSID40933601, 2,5,7-trihydroxy-6-methyl-4-oxo-2-phenyl-3H-chromene-8-carbaldehyde, 2,5,7-Trihydroxy-6-methyl-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-8-carbaldehyde |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Dihydroflavonols, Flavanones |
| Deep Smiles | O=CccOCO)CC=O)c6ccc%10O))C))O)))))cccccc6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Hydroxyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5,7-trihydroxy-6-methyl-4-oxo-2-phenyl-3H-chromene-8-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O6 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Inchi Key | PTQOJHUHQGPAFD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | desmal |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cC=O, cO, cOC(c)(C)O |
| Compound Name | 8-Formyl-2,5,7-trihydroxy-6-methylflavanone |
| Exact Mass | 314.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 314.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H14O6/c1-9-14(20)11(8-18)16-13(15(9)21)12(19)7-17(22,23-16)10-5-3-2-4-6-10/h2-6,8,20-22H,7H2,1H3 |
| Smiles | CC1=C(C(=C2C(=C1O)C(=O)CC(O2)(C3=CC=CC=C3)O)C=O)O |
| 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 Desmos Chinensis (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Unona Desmos (Plant) Rel Props:Reference:ISBN:9780387706375