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KS IV

CAT: 0013-GTR19223424-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19223424-02Size:500 mg
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Description
KS IV is a cyclolignan derived from the oxidation of caffeic acid with extracts of Lycopus and Lithospermum species. It serves as a research tool in pharmacological studies, where it has been investigated in vitro for its potential biological activities, including anti-inflammatory and antioxidant effects.
CAS Number
121242-02-2
Smiles
O=C (O) C1=CC=2C=C (O) C (O) =CC2C (=C1) C=3C=CC (O) =C (O) C3
Molecular Formula
C17H12O6
Molecular Weight
312.27
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-Carboxy-6,7-dihydroxy-1-(3',4'-dihydroxyphenyl)-naphthalene

structure given in first source; cyclolignan isolated from extract of Lycopus and Lithosperum after oxidation with caffeic acid

CAS Number121242-02-2
PubChem CID195328
IUPAC Name4-(3,4-dihydroxyphenyl)-6,7-dihydroxynaphthalene-2-carboxylic acid
Molecular FormulaC17H12O6
Molecular Weight312.27
XLogP2.9
Topological Polar Surface Area118
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count23
Formal Charge0
Complexity441
SMILES
C1=CC(=C(C=C1C2=C3C=C(C(=CC3=CC(=C2)C(=O)O)O)O)O)O
InChI
InChI=1S/C17H12O6/c18-13-2-1-8(5-14(13)19)11-4-10(17(22)23)3-9-6-15(20)16(21)7-12(9)11/h1-7,18-21H,(H,22,23)
InChIKey
ZSKDVJYWOHBGNI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Carboxy-6,7-dihydroxy-1-(3',4'-dihydroxyphenyl)-naphthalene
CAS: 121242-02-2
CID: 195328
Formula: C17H12O6
MW: 312.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight312.27
XLogP32.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass312.06338810
Monoisotopic Mass312.06338810
Topological Polar Surface Area118 Ų
Heavy Atom Count23
Formal Charge0
Complexity441
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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