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Pinnatin

PubChem CID: 5320607

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Compound Synonyms Pinnatin, 4-methoxy-7-phenylfuro[3,2-g]chromen-5-one, 1232-43-5, 4-Methoxy-7-phenyl-5H-furo[3,2-g][1]benzopyran-5-one, 4-Methoxy-7-phenyl-6,7-dihydrofuro[3,2-g]chromen-5-one, 4-methoxy-7-phenylfuro(3,2-g)chromen-5-one, 4-Methoxy-7-phenyl-6,7-dihydrofuro(3,2-g)chromen-5-one, 4-methoxy-7-phenyl-5H-furo[3,2-g]chromen-5-one, CHEMBL395770, SCHEMBL21828759, CHEBI:196230, LMPK12110163, NSC753621, NSC-753621, 4-methoxy-7-phenyluro[3,2-g]chromen-5-one, 4-methoxy-7-phenyl-furo[3,2-g]chromen-5-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 48.7
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CC3CCCC3CC12
Np Classifier Class Flavones
Deep Smiles COccc=O)ccoc6ccc%10cco5))))))))cccccc6
Heavy Atom Count 22.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CC3OCCC3CC12
Classyfire Subclass Flavones
Isotope Atom Count 0.0
Molecular Complexity 466.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 4-methoxy-7-phenylfuro[3,2-g]chromen-5-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 3.6
Gsk 4 400 Rule False
Molecular Formula C18H12O4
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2cc3occc3cc12
Prediction Swissadme 0.0
Inchi Key QNWOJWLIFBMWKQ-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.0555555555555555
Logs -5.791
Rotatable Bond Count 2.0
Logd 3.08
Synonyms pinnatin
Esol Class Moderately soluble
Functional Groups c=O, cOC, coc
Compound Name Pinnatin
Prediction Hob Swissadme 0.0
Exact Mass 292.074
Formal Charge 0.0
Monoisotopic Mass 292.074
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 292.3
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.904388909090909
Inchi InChI=1S/C18H12O4/c1-20-18-12-7-8-21-15(12)10-16-17(18)13(19)9-14(22-16)11-5-3-2-4-6-11/h2-10H,1H3
Smiles COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)C4=CC=CC=C4
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Flavonoids