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Gluco-obtusin

CAT: 0804-HY-N10939Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-N10939Size:1 Each
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Description
Gluco-obtusin is an anthraquinone. Gluco-obtusin can be isolated from the seeds of Cassia obtusifolia[1].
CAS Number
960135-79-9
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Applications
COVID-19-immunoregulation
Field of Research
Infection; Inflammation/Immunology; Neurological Disease
Assay Protocol
https://www.medchemexpress.com/gluco-obtusin.html
Solubility
10 mM in DMSO
Smiles
CC(C=C1C(C2=C3C(O)=C(OC)C(OC)=C2)=O)=C(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)C(OC)=C1C3=O
Molecular Formula
C24H26O12
Molecular Weight
506.46
References & Citations
[1]Xu Pang, et al. Two new naphthalene glycosides from the seeds of Cassia obtusifolia. J Asian Nat Prod Res. 2019 Oct;21 (10) :970-976.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Gluco-obtusin
CAS Number960135-79-9
PubChem CID171361179
IUPAC Name1-hydroxy-2,3,8-trimethoxy-6-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
Molecular FormulaC24H26O12
Molecular Weight506.5
XLogP1.2
Topological Polar Surface Area181
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity808
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(C(=C(C=C4C2=O)OC)OC)O
InChI
InChI=1S/C24H26O12/c1-8-5-9-14(17(28)13-10(15(9)26)6-11(32-2)22(33-3)18(13)29)23(34-4)21(8)36-24-20(31)19(30)16(27)12(7-25)35-24/h5-6,12,16,19-20,24-25,27,29-31H,7H2,1-4H3/t12-,16-,19+,20-,24+/m1/s1
InChIKey
MNAVNLDWKMLXBW-WFBZPJLKSA-N
Chemical Structure
2D Structure
2D structure of Gluco-obtusin
CAS: 960135-79-9
CID: 171361179
Formula: C24H26O12
MW: 506.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight506.5
XLogP31.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Exact Mass506.14242626
Monoisotopic Mass506.14242626
Topological Polar Surface Area181 Ų
Heavy Atom Count36
Formal Charge0
Complexity808
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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