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Dentatin

PubChem CID: 342801

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Compound Synonyms Dentatin, Poncitrin, 22980-57-0, NSC 380684, 5-methoxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one, CHEBI:69939, DTXSID80177527, 10-(1,1-Dimethyl-allyl)-5-methoxy-8,8-dimethyl-8H-pyrano(3,2-g)chromen-2-one, NSC380684, NSC-380684, 2H,8H-Benzo[1,2-b:5,4-b']dipyran-2-one, 10-(1,1-dimethyl-2-propen-1-yl)-5-methoxy-8,8-dimethyl-, 2H,8H-Benzo[1,2-b:5,4-b']dipyran-2-one, 5-methoxy-8,8-dimethyl-10-(1,1-dimethyl-2-propenyl), 10-(1,1-Dimethyl-allyl)-5-methoxy-8,8-dimethyl-8H-pyrano[3,2-g]chromen-2-one, 5-methoxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano(3,2-g)chromen-8-one, 2H,8H-Benzo(1,2-b:5,4-b')dipyran-2-one, 5-methoxy-8,8-dimethyl-10-(1,1-dimethyl-2-propenyl), QS6H8T54ZE, CHEMBL552132, DTXCID40100018, AKOS040735267, Q27138282, 10-(1,1-dimethylallyl)-5-methoxy-2,2-dimethyl-pyrano[3,2-g]chromen-8-one, 2H,8H-Benzo[1,2-b:5,4-b']dipyran-2-one, 10-(1,1-dimethylallyl)-5-methoxy-8,8-dimethyl-, 10-(1,1-Dimethyl-2-propen-1-yl)-5-methoxy-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one, 5-METHOXY-8,8-DIMETHYL-10-(2-METHYLBUT-3-EN-2-YL)-2H,8H-PYRANO[3,2-G]CHROMEN-2-ONE, 8,8-dimethyl-10-(1,1-dimethyl-2-propenyl)-5-methoxy-2h,8h-benzo[1,2-b:5,4-b']dipyran-2-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 44.8
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CC3CCCCC3CC2C1
Np Classifier Class Simple coumarins
Deep Smiles C=CCccOCC)C)C=Cc6ccc%10oc=O)cc6))))))OC))))))))))C)C
Heavy Atom Count 24.0
Classyfire Class Coumarins and derivatives
Description Poncitrin is a member of the class of compounds known as linear pyranocoumarins. Linear pyranocoumarins are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety. Poncitrin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Poncitrin can be found in sweet orange, which makes poncitrin a potential biomarker for the consumption of this food product.
Scaffold Graph Node Level OC1CCC2CC3CCCOC3CC2O1
Classyfire Subclass Pyranocoumarins
Isotope Atom Count 0.0
Molecular Complexity 586.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name 5-methoxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 4.7
Gsk 4 400 Rule False
Molecular Formula C20H22O4
Scaffold Graph Node Bond Level O=c1ccc2cc3c(cc2o1)OCC=C3
Prediction Swissadme 1.0
Inchi Key QBFYQVZGIDUNIY-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.35
Logs -4.557
Rotatable Bond Count 3.0
Logd 4.27
Synonyms Dentatin, dentatin
Esol Class Moderately soluble
Functional Groups C=CC, c=O, cC=CC, cOC, coc
Compound Name Dentatin
Prediction Hob Swissadme 1.0
Exact Mass 326.152
Formal Charge 0.0
Monoisotopic Mass 326.152
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 326.4
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 -3.9017637333333335
Inchi InChI=1S/C20H22O4/c1-7-19(2,3)15-17-12(8-9-14(21)23-17)16(22-6)13-10-11-20(4,5)24-18(13)15/h7-11H,1H2,2-6H3
Smiles CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC(=O)C=C3)OC)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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