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Pedicellin

PubChem CID: 5925916

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Compound Synonyms PEDICELLIN, 518-58-1, NSC 255994, 2-Propen-1-one, 1-(pentamethoxyphenyl)-3-phenyl-, (E)-, (E)-1-(Pentamethoxyphenyl)-3-phenyl-2-propen-1-one, NSC-255994, Pedicellin (chalcone), SCHEMBL1201269, CHEMBL1998453, 1-(2,3,4,5,6-pentamethoxyphenyl)-3-phenylprop-2-en-1-one, 7Y8622K9HX, (E)-1-(2,3,4,5,6-pentamethoxyphenyl)-3-phenylprop-2-en-1-one, LMPK12120363, NSC255994, Chalcone, 2',3',4',5',6'-pentamethoxy-, 2-Propen-1-one, 1-(pentamethoxyphenyl)-3-phenyl-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 63.2
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC(CCC1CCCCC1)C1CCCCC1
Np Classifier Class Chalcones
Deep Smiles COccC=O)/C=C/cccccc6)))))))))cOC))ccc6OC)))OC)))OC
Heavy Atom Count 26.0
Classyfire Class Linear 1,3-diarylpropanoids
Scaffold Graph Node Level OC(CCC1CCCCC1)C1CCCCC1
Isotope Atom Count 0.0
Molecular Complexity 439.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (E)-1-(2,3,4,5,6-pentamethoxyphenyl)-3-phenylprop-2-en-1-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 3.5
Gsk 4 400 Rule True
Molecular Formula C20H22O6
Scaffold Graph Node Bond Level O=C(C=Cc1ccccc1)c1ccccc1
Prediction Swissadme 0.0
Inchi Key BHTMJPHRPUKDBL-VAWYXSNFSA-N
Silicos It Class Moderately soluble
Fcsp3 0.25
Logs -4.465
Rotatable Bond Count 8.0
Logd 2.779
Synonyms pedicellin
Esol Class Moderately soluble
Functional Groups c/C=C/C(c)=O, cOC
Compound Name Pedicellin
Prediction Hob Swissadme 0.0
Exact Mass 358.142
Formal Charge 0.0
Monoisotopic Mass 358.142
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 358.4
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
Esol -4.112056461538462
Inchi InChI=1S/C20H22O6/c1-22-16-15(14(21)12-11-13-9-7-6-8-10-13)17(23-2)19(25-4)20(26-5)18(16)24-3/h6-12H,1-5H3/b12-11+
Smiles COC1=C(C(=C(C(=C1OC)OC)OC)OC)C(=O)/C=C/C2=CC=CC=C2
Nring 2.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Flavonoids