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Embinin

CAT: 0804-HY-N16552Size: 1 EachDry Ice: NoHazardous: No
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Description
Embinin is a natural product that can be isolated from Petals of Iris germanica Linnaeous. Embinin can enhance lumbar disc neovascularization and induces apoptosis of nucleus pulposus cells in lumbar disc herniation rats[1][2].
CAS Number
52589-13-6
UNSPSC
12352005
Target
Apoptosis
Related Pathways
Apoptosis
Applications
Neuroscience-Neurodegeneration
Field of Research
Cardiovascular Disease
Smiles
OC[C@H]([C@H]([C@@H]1O)O)O[C@@H](C2=C(C=C3C(C(C=C(C4=CC=C(C=C4)OC)O3)=O)=C2O)OC)[C@@H]1O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O
Molecular Formula
C29H34O14
Molecular Weight
606.57
References & Citations
[1]Asa KAWASE and Kazuyoshi YAGISHITA, On the Structure of a New C-Glycosyl Flavone Embinin, Isolated from the Petals of Iris germanica Linnaeous. (1968) 32 (4) : 537-538. |[2]Meng, Y., et al., (2024) . Role of Embinin in the reabsorption of nucleus pulposus in lumbar disc herniation: Promotion of nucleus pulposus neovascularization and apoptosis of nucleus pulposus cells. Open life sciences, 19 (1), 20220878.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

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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