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Ventiloquinone E

PubChem CID: 11013000

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Compound Synonyms VENTILOQUINONE E, (1R,3S)-6,7,9-trimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo(g)isochromene-5,10-dione, (1R,3S)-6,7,9-trimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione, CHEMBL2269916
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 71.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1C2CCCCC2C(C)C2CCCCC12
Np Classifier Class Naphthoquinones
Deep Smiles COcccOC))ccc6OC)))C=O)C=CC6=O))[C@@H]C)O[C@H]C6)C
Heavy Atom Count 24.0
Classyfire Class Isochromanequinones
Scaffold Graph Node Level OC1C2CCCCC2C(O)C2COCCC12
Classyfire Subclass Benzoisochromanequinones
Isotope Atom Count 0.0
Molecular Complexity 568.0
Database Name imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (1R,3S)-6,7,9-trimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 1.9
Gsk 4 400 Rule True
Molecular Formula C18H20O6
Scaffold Graph Node Bond Level O=C1C2=C(COCC2)C(=O)c2ccccc21
Inchi Key AIEBVACSHFUVDU-DTWKUNHWSA-N
Silicos It Class Moderately soluble
Rotatable Bond Count 3.0
Synonyms ventiloquinone e
Esol Class Soluble
Functional Groups CC1=C(C)C(=O)ccC1=O, COC, cOC
Compound Name Ventiloquinone E
Exact Mass 332.126
Formal Charge 0.0
Monoisotopic Mass 332.126
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 332.3
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Inchi InChI=1S/C18H20O6/c1-8-6-10-13(9(2)24-8)17(20)14-11(21-3)7-12(22-4)18(23-5)15(14)16(10)19/h7-9H,6H2,1-5H3/t8-,9+/m0/s1
Smiles C[C@H]1CC2=C([C@H](O1)C)C(=O)C3=C(C2=O)C(=C(C=C3OC)OC)OC
Np Classifier Biosynthetic Pathway Polyketides
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Naphthalenes

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