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Derrisisoflavone K

CAT: 0804-HY-N7297Size: 1 EachDry Ice: NoHazardous: No
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Description
Derrisisoflavone K is a natural product[1].
CAS Number
2172624-68-7
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/derrisisoflavone-k.html
Smiles
O=C1C(C2=CC(CCO)=C(O)C=C2)=COC3=CC(O)=C(C/C=C(C)\C)C(O)=C13
Molecular Formula
C22H22O6
Molecular Weight
382.41
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Derrisisoflavone K
CAS Number2172624-68-7
PubChem CID154790602
IUPAC Name5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxyethyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one
Molecular FormulaC22H22O6
Molecular Weight382.4
XLogP4.2
Topological Polar Surface Area107
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity623
SMILES
CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC(=C(C=C3)O)CCO)O)C
InChI
InChI=1S/C22H22O6/c1-12(2)3-5-15-18(25)10-19-20(21(15)26)22(27)16(11-28-19)13-4-6-17(24)14(9-13)7-8-23/h3-4,6,9-11,23-26H,5,7-8H2,1-2H3
InChIKey
XCNINBCTOOSGSD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Derrisisoflavone K
CAS: 2172624-68-7
CID: 154790602
Formula: C22H22O6
MW: 382.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight382.4
XLogP34.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass382.14163842
Monoisotopic Mass382.14163842
Topological Polar Surface Area107 Ų
Heavy Atom Count28
Formal Charge0
Complexity623
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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