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Obtusifolin-2-O-glucoside

CAT: 0931-T75572-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T75572-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
120163-18-0
Target
Tyrosinase, Others
Related Pathways
Others, Proteases/Proteasome
Bioactivity
Obtusifolin-2-O-glucoside (compound 7), a tyrosinase inhibitor with an IC50 value of 9.2 μM, can be isolated from cassia seed [1].
Smiles
O(C)C1=C2C(C(=O)C=3C(C2=O)=C(O)C=CC3)=CC(C)=C1O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O
Molecular Formula
C22H22O10
Molecular Weight
446.4
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Gluco-Obtusifolin

Obtusifolin 2-glucoside is an anthraquinone.

CAS Number120163-18-0
PubChem CID442761
IUPAC Name8-hydroxy-1-methoxy-3-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
Molecular FormulaC22H22O10
Molecular Weight446.4
XLogP1.2
Topological Polar Surface Area163
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity715
SMILES
CC1=CC2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)C(=O)C4=C(C2=O)C=CC=C4O
InChI
InChI=1S/C22H22O10/c1-8-6-10-14(17(27)13-9(15(10)25)4-3-5-11(13)24)21(30-2)20(8)32-22-19(29)18(28)16(26)12(7-23)31-22/h3-6,12,16,18-19,22-24,26,28-29H,7H2,1-2H3/t12-,16-,18+,19-,22+/m1/s1
InChIKey
JMDQOFZFOJHOMU-UJPYTVAASA-N
Chemical Structure
2D Structure
2D structure of Gluco-Obtusifolin
CAS: 120163-18-0
CID: 442761
Formula: C22H22O10
MW: 446.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.4
XLogP31.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass446.12129689
Monoisotopic Mass446.12129689
Topological Polar Surface Area163 Ų
Heavy Atom Count32
Formal Charge0
Complexity715
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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HY-N3166Onitisin 2'-O-glucoside
HY-N5141-01Isoscoparin-2′′O-glucoside
HY-N9856Juncusol 2-O-glucoside
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