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Oleoresin tumeric

PubChem CID: 11979920

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Compound Synonyms Oleoresin tumeric, NSC670972, NSC-670972, (1E,6E)-1,7-bis(4-hydroxy-3-methoxy-phenyl)hepta-1,6-diene-3,5-dione, (1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione, (1E,6E)-1-(4-hydroxy-3-methoxy-phenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 251.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule False
Np Classifier Class Linear diarylheptanoids
Deep Smiles O=CCC=O)/C=C/cccccc6))O)))))))))/C=C/cccccc6))O.COccc/C=C/C=O)CC=O)/C=C/cccccc6)OC)))O))))))))))))ccc6O.COccc/C=C/C=O)CC=O)/C=C/cccccc6))O))))))))))))ccc6O
Heavy Atom Count 75.0
Classyfire Class Diarylheptanoids
Classyfire Subclass Linear diarylheptanoids
Isotope Atom Count 0.0
Molecular Complexity 1420.0
Database Name imppat_phytochem;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione, (1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione, (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Gsk 4 400 Rule False
Molecular Formula C60H54O15
Inchi Key IYXGMLAORQQRHW-LITQUBMNSA-N
Silicos It Class Moderately soluble
Rotatable Bond Count 21.0
Synonyms oleoresin
Esol Class Insoluble
Functional Groups c/C=C/C(C)=O, cO, cOC
Compound Name Oleoresin tumeric
Exact Mass 1014.35
Formal Charge 0.0
Monoisotopic Mass 1014.35
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 1015.1
Gi Absorption False
Covalent Unit Count 3.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 6.0
Lipinski Rule Of 5 False
Inchi InChI=1S/C21H20O6.C20H18O5.C19H16O4/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2, 1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14, 20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h3-12,24-25H,13H2,1-2H3, 2-12,21,24H,13H2,1H3, 1-12,20-21H,13H2/b7-3+,8-4+, 9-4+,10-5+, 11-5+,12-6+
Smiles COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O.COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O.C1=CC(=CC=C1/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 6.0
Egan Rule False
Np Classifier Superclass Diarylheptanoids

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