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Daphnoretin

CAT: 0127-BUP06216-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP06216-05Size:100 mg
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CAS Number
2034-69-7
Synonyms
Dephnoretin, Thymelol
Purity
=98%
Smiles
COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O

Chemical Information

Daphnoretin

Daphnoretin is a member of the class of coumarins that is coumarin substituted by a hydroxy group at position 7, a methoxy group at position 6 and a (2-oxo-2H-chromen-7-yl)oxy group at position 3. It has a role as an antiviral agent, a metabolite and an antineoplastic agent. It is an aromatic ether and a hydroxycoumarin. It is functionally related to a coumarin.

CAS Number2034-69-7
PubChem CID5281406
IUPAC Name7-hydroxy-6-methoxy-3-(2-oxochromen-7-yl)oxychromen-2-one
Molecular FormulaC19H12O7
Molecular Weight352.3
XLogP3.3
Topological Polar Surface Area91.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity640
SMILES
COC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O
InChI
InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3
InChIKey
JRHMMVBOTXEHGJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Daphnoretin
CAS: 2034-69-7
CID: 5281406
Formula: C19H12O7
MW: 352.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight352.3
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass352.05830272
Monoisotopic Mass352.05830272
Topological Polar Surface Area91.3 Ų
Heavy Atom Count26
Formal Charge0
Complexity640
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

Related Products

CatalogName
BUP13671-01Daphnetin

Alternative Products

CatalogName
BA2012-5Daphnoretin
HY-N0699RDaphnoretin (Standard)
A15617-50Daphnoretin 50mg
A15617-25Daphnoretin 25mg
A15617-10Daphnoretin 10mg
A15617-100Daphnoretin 100mg
A15617-5Daphnoretin 5mg
A15617-10mM-DDaphnoretin 10mM * 1mL in DMSO

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