7-[4-[(2R)-2,3-Dihydroxy-3-methylbutoxy]-3-methoxyphenyl]-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b′]dipyran-6-one
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7-[4-[(2R)-2,3-Dihydroxy-3-methylbutoxy]-3-methoxyphenyl]-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b′]dipyran-6-one
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CAS No:
1292766-21-2
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Formula:
C26H28O7
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Chemical Name:
7-[4-[(2R)-2,3-Dihydroxy-3-methylbutoxy]-3-methoxyphenyl]-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b′]dipyran-6-one
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Synonyms:
2H,6H-Benzo[1,2-b:5,4-b′]dipyran-6-one,7-[4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-3-methoxyphenyl]-2,2-dimethyl-;7-[4-[(2R)-2,3-Dihydroxy-3-methylbutoxy]-3-methoxyphenyl]-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b′]dipyran-6-one;Pierreione B
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CAS No:
Description
Pierreione B is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 3', a 2R,3-dihydroxy-3-methylbutoxyl group at position 4' and a dimethylpyran ring fused across positions 6 and 7. Isolated from Antheroporum pierrei, it exhibits antineoplastic activity. It has a role as a metabolite, a plant metabolite and an antineoplastic agent.
7-[4-[(2R)-2,3-Dihydroxy-3-methylbutoxy]-3-methoxyphenyl]-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b′]dipyran-6-one Basic Attributes
452.5
452.50
Characteristics
98.36000
4.12
1.262±0.06 g/cm3(Predicted)
647.8±55.0 °C(Predicted)
218.5±25.0 °C
1.595
Computed Properties
Molecular Weight:452.5
XLogP3:3.4
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:6
Exact Mass:452.18350323
Monoisotopic Mass:452.18350323
Topological Polar Surface Area:94.4
Heavy Atom Count:33
Complexity:786
Defined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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7-[4-[(2R)-2,3-Dihydroxy-3-methylbutoxy]-3-methoxyphenyl]-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b′]dipyran-6-one
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