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8-Demethyleucalyptin

PubChem CID: 15715157

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Compound Synonyms 8-Demethyleucalyptin, 5689-38-3, 8-Desmethyleucalyptin, 5-Hydroxy-7,4'-dimethoxy-6-methylflavone, 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methylchromen-4-one, Pabalate, 5-Hydroxy-4',7-dimethoxy-6-methylflavone, 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4h-chromen-4-one, NaSal, Natium salicylicum, Salicylic Acid, Na, Sodium Salicylate [USAN], CHEMBL4776588, Sodium salicylate (JP15/USP), CHEBI:174987, DTXSID301315116, LMPK12111027, AKOS032962118, FS-10026, 5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4H-1-benzopyran-4-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 65.0
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CCCCC12
Np Classifier Class Flavones
Deep Smiles COcccccc6))ccc=O)cco6)cccc6O))C))OC
Heavy Atom Count 23.0
Classyfire Class Flavonoids
Description Isolated from Gaultheria procumbens (wintergreen). 5-Hydroxy-4',7-dimethoxy-6-methylflavone is found in tea, herbs and spices, and beverages.
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CCCCC12
Classyfire Subclass O-methylated flavonoids
Isotope Atom Count 0.0
Molecular Complexity 466.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methylchromen-4-one
Prediction Hob 1.0
Class Flavonoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 2.8
Superclass Phenylpropanoids and polyketides
Subclass O-methylated flavonoids
Gsk 4 400 Rule True
Molecular Formula C18H16O5
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key QPWOSZAYIILLKU-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.1666666666666666
Logs -2.32
Rotatable Bond Count 3.0
State Solid
Logd 0.137
Synonyms 2-Hydroxybenzoic acid monosodium salt, 2-Hydroxybenzoic acid sodium salt, 2-Hydroxybenzoic acid, monosodium salt, 5-Hydroxy-4',7-dimethoxy-6-methylflavone, 5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4H-1-benzopyran-4-one, 5-Hydroxy-7,4'-dimethoxy-6-methylflavone, 8-Demethyleucalyptin, 8-Desmethyleucalyptin, Benzoic acid, 2-hydroxy-, sodium salt (1:1), Enterosalicyl, Idocyl novum, Monosodium 2-hydroxybenzoate, Nasal, Natium salicylicum, Natrium salicylat, O-Hydroxybenzoic acid monosodium salt, Pabalate, Salicylic acid na+, Salicylic acid sodium salt, Salicylic acid, na, Salsonin, Sodium salicylate, Sodium salicylate (jp15/usp), 2-Hydroxybenzoic acid, Sodium salicylate (JP15/usp), 8-desmethyleucalyptin, eucalyptin, 8-demethyl
Esol Class Moderately soluble
Functional Groups c=O, cO, cOC, coc
Compound Name 8-Demethyleucalyptin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 312.1
Formal Charge 0.0
Monoisotopic Mass 312.1
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 312.3
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -3.9138728086956522
Inchi InChI=1S/C18H16O5/c1-10-14(22-3)9-16-17(18(10)20)13(19)8-15(23-16)11-4-6-12(21-2)7-5-11/h4-9,20H,1-3H3
Smiles CC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)OC)OC
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent 7-O-methylated flavonoids
Np Classifier Superclass Flavonoids