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Graveolone

PubChem CID: 177751

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Compound Synonyms Graveolone, 16499-05-1, 2,2-dimethyl-3H-pyrano[3,2-g]chromene-4,8-dione, 7,8-Dihydro-8,8-dimethyl-2H,6H-benzo[1,2-b, 8,8-Dimethyl-7,8-dihydro-pyrano[3,2-g]chromene-2,6-dione, 6,7-Dihydro-8,8-dimethyl-2h,8h-benzo(1,2-b:5,4-b')dipyran-2,6-dione, 6,7-Dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-2,6-dione, DTXSID10167830, CHEBI:174258, 2H,6H-Benzo[1,2-b:5,4-b']dipyran-2,6-dione, 7,8-dihydro-8,8-dimethyl-, XG163695, 2,2-dimethyl-3H-pyrano[5,6-g]chromene-4,8-quinone, 8,8-dimethyl-7,8-dihydropyrano[3,2-g]chromen-2,6-dione, 8,8-dimethyl-2H,6H,7H,8H-pyrano[3,2-g]chromene-2,6-dione, 8,8-Dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromene-2,6-dione, 6,7-Dihydro-8,8-dimethyl-2H,8H-benzo-(1,2b:5,4')-dipyran-2,6-dione, 8,8-Dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromene-2,6-dione #, InChI=1/C14H12O4/c1-14(2)7-10(15)9-5-8-3-4-13(16)17-11(8)6-12(9)18-14/h3-6H,7H2,1-2H
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 52.6
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CC3C(C)CCCC3CC2C1
Np Classifier Class Pyranocoumarins, Simple coumarins
Deep Smiles O=ccccco6)cccc6)C=O)CCO6)C)C
Heavy Atom Count 18.0
Classyfire Class Coumarins and derivatives
Description Constituent of Anethum graveolens (dill). Graveolone is found in dill, herbs and spices, and parsley.
Scaffold Graph Node Level OC1CCC2CC3C(O)CCOC3CC2O1
Classyfire Subclass Pyranocoumarins
Isotope Atom Count 0.0
Molecular Complexity 424.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2,2-dimethyl-3H-pyrano[3,2-g]chromene-4,8-dione
Prediction Hob 1.0
Class Coumarins and derivatives
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 2.0
Superclass Phenylpropanoids and polyketides
Subclass Pyranocoumarins
Gsk 4 400 Rule True
Molecular Formula C14H12O4
Scaffold Graph Node Bond Level O=C1CCOc2cc3oc(=O)ccc3cc21
Prediction Swissadme 0.0
Inchi Key WEDGVCZUPFZNDE-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.2857142857142857
Logs -4.448
Rotatable Bond Count 0.0
State Solid
Logd 2.155
Synonyms 6,7-Dihydro-8,8-dimethyl-2H,8H-benzo-(1,2b:5,4')-dipyran-2,6-dione, 6,7-Dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-2,6-dione, 8,8-Dimethyl-7,8-dihydro-pyrano[3,2-g]chromene-2,6-dione, 6,7-dihydro-8,8-Dimethyl-2H,8H-benzo-(1,2b:5,4')-dipyran-2,6-dione, 6,7-dihydro-8,8-Dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-2,6-dione, graveolone
Esol Class Soluble
Functional Groups c=O, cC(C)=O, cOC, coc
Compound Name Graveolone
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 244.074
Formal Charge 0.0
Monoisotopic Mass 244.074
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 244.24
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 -1.948136311111111
Inchi InChI=1S/C14H12O4/c1-14(2)7-10(15)9-5-8-3-4-13(16)17-11(8)6-12(9)18-14/h3-6H,7H2,1-2H3
Smiles CC1(CC(=O)C2=C(O1)C=C3C(=C2)C=CC(=O)O3)C
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Linear pyranocoumarins
Np Classifier Superclass Coumarins