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Artonin E

PubChem CID: 5481962

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Compound Synonyms Artonin E, 5'-Hydroxymorusin, 129683-93-8, 5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-enyl)-2-(2,4,5-trihydroxyphenyl)pyrano[2,3-h]chromen-4-one, DTXSID30156221, 4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 5-hydroxy-8,8-dimethyl-3-(3-methyl-2-butenyl)-2-(2,4,5-trihydroxyphenyl)-, 5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-enyl)-2-(2,4,5-trihydroxyphenyl)pyrano(2,3-h)chromen-4-one, CHEMBL463106, KB 3, SCHEMBL4929818, DTXCID8078712, LMPK12110925, DA-61229, HY-125612, CS-0092473, 5-Hydroxy-8,8-dimethyl-3-(3-methyl-but-2-enyl)-2-(2,4,5-trihydroxy-phenyl)-8H-benzo[1,2-b:4,3-b']dipyran-4-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 116.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12
Np Classifier Class Flavones
Deep Smiles CC=CCccoccc6=O))cO)ccc6C=CCO6)C)C)))))))))))cccO)ccc6O)))O)))))))))C
Heavy Atom Count 32.0
Classyfire Class Flavonoids
Description Constituent of Artocarpus communis (breadfruit). Artonin E is found in breadfruit and fruits.
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12
Classyfire Subclass Flavones
Isotope Atom Count 0.0
Molecular Complexity 837.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name 5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-enyl)-2-(2,4,5-trihydroxyphenyl)pyrano[2,3-h]chromen-4-one
Prediction Hob 1.0
Class Flavonoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 5.2
Superclass Phenylpropanoids and polyketides
Subclass Flavones
Gsk 4 400 Rule False
Molecular Formula C25H24O7
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC=C3
Prediction Swissadme 0.0
Inchi Key HDHRTQZSBFUBMJ-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.24
Logs -2.768
Rotatable Bond Count 3.0
State Solid
Logd 3.511
Synonyms 5'-Hydroxymorusin, KB 3, artonin e
Substituent Name 3-prenylated flavone, Pyranoflavonoid, Hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, 3'-hydroxyflavonoid, Pyranochromene, 2,2-dimethyl-1-benzopyran, Chromone, 1-benzopyran, Benzopyran, Hydroxyquinol derivative, 1,2-diphenol, Pyranone, Phenol, Alkyl aryl ether, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Polyol, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound
Esol Class Moderately soluble
Functional Groups CC=C(C)C, c=O, cC=CC, cO, cOC, coc
Compound Name Artonin E
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 436.152
Formal Charge 0.0
Monoisotopic Mass 436.152
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 436.5
Gi Absorption False
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 -5.817652000000001
Inchi InChI=1S/C25H24O7/c1-12(2)5-6-14-22(30)21-19(29)11-20-13(7-8-25(3,4)32-20)24(21)31-23(14)15-9-17(27)18(28)10-16(15)26/h5,7-11,26-29H,6H2,1-4H3
Smiles CC(=CCC1=C(OC2=C(C1=O)C(=CC3=C2C=CC(O3)(C)C)O)C4=CC(=C(C=C4O)O)O)C
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent 3-prenylated flavones
Np Classifier Superclass Flavonoids

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