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Alloimperatorin

PubChem CID: 69502

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Compound Synonyms Alloimperatorin, 642-05-7, Prangenidin, 9-hydroxy-4-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one, 9-hydroxy-4-(3-methylbut-2-en-1-yl)-7H-furo[3,2-g]chromen-7-one, UNII-3043NX3603, NSC 301051, NSC-301051, 7H-Furo[3,2-g][1]benzopyran-7-one, 9-hydroxy-4-(3-methyl-2-butenyl)-, 3043NX3603, DTXSID20214400, allo-imperatorin, 9-Hydroxy-4-(3-methyl-2-butenyl)-7H-furo(3,2-g)(1)benzopyran-7-one, 5-Benzofuranacrylic acid, 6,7-dihydroxy-4-(3-methyl-2-butenyl)-, .delta.-lactone, 7H-Furo(3,2-g)(1)benzopyran-7-one, 9-hydroxy-4-(3-methyl-2-butenyl)-, 7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 9-HYDROXY-4-(3-METHYL-2-BUTEN-1-YL)-, 9-hydroxy-4-(3-methylbut-2-enyl)furo(3,2-g)chromen-7-one, ALLOIMPERATORIN [INCI], CHEBI:2599, SCHEMBL6272567, DTXCID80136891, HY-N2623, NSC301051, STK691969, AKOS000276831, DA-60930, MS-23822, CS-0023030, NS00094653, C09053, E80539, 7H-Furo[3, 9-hydroxy-4-(3-methyl-2-butenyl)-, AN-668/21246024, Q27105729, 9-Hydroxy-4-(3-methyl-2-butenyl)-7H-furo[3,2-g]chromen-7-one #, 5-Benzofuranacrylic acid, 6,7-dihydroxy-4-(3-methyl-2-butenyl)-, delta-lactone
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 59.7
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CC3CCCC3CC2C1
Np Classifier Class Furocoumarins, Simple coumarins
Deep Smiles CC=CCccccc=O)oc6ccc%10cco5)))))O)))))))))))C
Heavy Atom Count 20.0
Classyfire Class Coumarins and derivatives
Description Alloimperatorin is a member of the class of compounds known as 8-hydroxypsoralens. 8-hydroxypsoralens are psoralens containing a hydroxyl group attached at the C8 position of the psoralen group. Alloimperatorin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Alloimperatorin can be found in corn, which makes alloimperatorin a potential biomarker for the consumption of this food product.
Scaffold Graph Node Level OC1CCC2CC3CCOC3CC2O1
Classyfire Subclass Furanocoumarins
Isotope Atom Count 0.0
Molecular Complexity 449.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 9-hydroxy-4-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 3.9
Gsk 4 400 Rule True
Molecular Formula C16H14O4
Scaffold Graph Node Bond Level O=c1ccc2cc3ccoc3cc2o1
Prediction Swissadme 0.0
Inchi Key KDXVVZMYSLWJMA-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.1875
Logs -3.816
Rotatable Bond Count 2.0
Logd 2.798
Synonyms Alloimperatorine, Prangenidin, alloimperatorin
Esol Class Moderately soluble
Functional Groups CC=C(C)C, c=O, cO, coc
Compound Name Alloimperatorin
Prediction Hob Swissadme 0.0
Exact Mass 270.089
Formal Charge 0.0
Monoisotopic Mass 270.089
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 270.28
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 -3.2444607999999997
Inchi InChI=1S/C16H14O4/c1-9(2)3-4-10-11-5-6-13(17)20-16(11)14(18)15-12(10)7-8-19-15/h3,5-8,18H,4H2,1-2H3
Smiles CC(=CCC1=C2C=CC(=O)OC2=C(C3=C1C=CO3)O)C
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Coumarins

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