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Aloenin B

CAT: 0804-HY-N10422-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N10422-01Size:1 mg
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Description
Aloenin B (Compound 16) is a compound isolated from the leaves and roots of Aloe hijazensis[1].
CAS Number
106533-41-9
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/aloenin-b.html
Purity
98.68
Solubility
DMSO : 4.17 mg/mL (ultrasonic)
Smiles
CC1=CC(O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]([C@H]2O)CO)=CC(O[C@H](O[C@@H]3CO)[C@@H]([C@H]([C@@H]3O)O)OC(/C=C/C(C=C4)=CC=C4O)=O)=C1C(O5)=CC(OC)=CC5=O
Molecular Formula
C34H38O17
Molecular Weight
718.66
References & Citations
[1]Abd-Alla HI, et al. New bioactive compounds from Aloe hijazensis. Nat Prod Res. 2009;23 (11) :1035-1049.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Aloenin B
CAS Number106533-41-9
PubChem CID6442939
IUPAC Name[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methoxy-6-oxopyran-2-yl)-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Molecular FormulaC34H38O17
Molecular Weight718.7
XLogP0.5
Topological Polar Surface Area261
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count17
Rotatable Bond Count12
Heavy Atom Count51
Formal Charge0
Complexity1280
SMILES
CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C34H38O17/c1-15-9-19(46-33-31(44)29(42)27(40)22(13-35)49-33)11-21(26(15)20-10-18(45-2)12-25(39)47-20)48-34-32(30(43)28(41)23(14-36)50-34)51-24(38)8-5-16-3-6-17(37)7-4-16/h3-12,22-23,27-37,40-44H,13-14H2,1-2H3/b8-5+/t22-,23-,27-,28-,29+,30+,31-,32-,33-,34-/m1/s1
InChIKey
IZBGWXJOIXZDBF-WLFSTHIVSA-N
Chemical Structure
2D Structure
2D structure of Aloenin B
CAS: 106533-41-9
CID: 6442939
Formula: C34H38O17
MW: 718.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight718.7
XLogP30.5
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count17
Rotatable Bond Count12
Exact Mass718.21089974
Monoisotopic Mass718.21089974
Topological Polar Surface Area261 Ų
Heavy Atom Count51
Formal Charge0
Complexity1280
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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