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Embinin

CAT: 0013-GTR19179752Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19179752Size:5 mg
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Description
Embinin (CAS 52589-13-6) is a natural product used as a research tool in life sciences. It has been studied in vitro for its potential biological activities, making it relevant for pharmacological and biochemical research applications.
CAS Number
52589-13-6
Smiles
COc1ccc (cc1) -c1cc (=O) c2c (O) c ([C@@H]3O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]3O[C@@H]3O[C@@H] (C) [C@H] (O) [C@@H] (O) [C@H]3O) c (OC) cc2o1
Molecular Formula
C29H34O14
Molecular Weight
606.577
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1,5-Anhydro-2-O-(6-deoxyhexopyranosyl)-1-(5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-6-yl)hexitol

Embinin is a C-glycosyl compound and a member of flavonoids.

CAS Number52589-13-6
PubChem CID3085014
IUPAC Name6-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
Molecular FormulaC29H34O14
Molecular Weight606.6
XLogP-0.2
Topological Polar Surface Area214
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Heavy Atom Count43
Formal Charge0
Complexity986
SMILES
C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)OC)OC)CO)O)O)O)O)O
InChI
InChI=1S/C29H34O14/c1-11-21(32)24(35)26(37)29(40-11)43-28-25(36)22(33)18(10-30)42-27(28)20-16(39-3)9-17-19(23(20)34)14(31)8-15(41-17)12-4-6-13(38-2)7-5-12/h4-9,11,18,21-22,24-30,32-37H,10H2,1-3H3/t11-,18-,21-,22-,24+,25+,26+,27?,28-,29?/m1/s1
InChIKey
OXTGLFRGBDFBHI-FFIOIDJNSA-N
Chemical Structure
2D Structure
2D structure of 1,5-Anhydro-2-O-(6-deoxyhexopyranosyl)-1-(5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-6-yl)hexitol
CAS: 52589-13-6
CID: 3085014
Formula: C29H34O14
MW: 606.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight606.6
XLogP3-0.2
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Exact Mass606.19485575
Monoisotopic Mass606.19485575
Topological Polar Surface Area214 Ų
Heavy Atom Count43
Formal Charge0
Complexity986
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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