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Isopaucifloral F

CAT: 0931-TN9914-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN9914-01Size:10 mg
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CAS Number
1001259-00-2
Target
Estrogen Receptor/ERR
Related Pathways
Endocrinology/Hormones
Bioactivity
Isopaucifloral F ((±) -Isopaucifloral F) is a sesquiterpene derived from resveratrol. It functions as an orally active ERβ agonist with an EC50 of 46.96 μM and exhibits anti-osteoporotic activity. In rats, the compound has an LD50 of greater than 5 mg/kg.
Smiles
O=C1[C@H]([C@@H](C=2C1=CC(O)=CC2O)C3=CC=C(O)C=C3)C4=CC(O)=CC(O)=C4
Molecular Formula
C21H16O6
Molecular Weight
364.348
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Isopaucifloral F
CAS Number1001259-00-2
PubChem CID25234182
IUPAC Name(2R,3R)-2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydroinden-1-one
Molecular FormulaC21H16O6
Molecular Weight364.3
XLogP3
Topological Polar Surface Area118
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity535
SMILES
C1=CC(=CC=C1[C@H]2[C@@H](C(=O)C3=C2C(=CC(=C3)O)O)C4=CC(=CC(=C4)O)O)O
InChI
InChI=1S/C21H16O6/c22-12-3-1-10(2-4-12)18-19(11-5-13(23)7-14(24)6-11)21(27)16-8-15(25)9-17(26)20(16)18/h1-9,18-19,22-26H/t18-,19-/m0/s1
InChIKey
RXCCNNFHGNTSJG-OALUTQOASA-N
Chemical Structure
2D Structure
2D structure of Isopaucifloral F
CAS: 1001259-00-2
CID: 25234182
Formula: C21H16O6
MW: 364.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight364.3
XLogP33
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass364.09468823
Monoisotopic Mass364.09468823
Topological Polar Surface Area118 Ų
Heavy Atom Count27
Formal Charge0
Complexity535
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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