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Aloinoside B

CAT: 0804-HY-N12449-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N12449-01Size:1 mg
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Description
11006-91-0
CAS Number
11006-91-0
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/aloinoside-b.html
Solubility
10 mM in DMSO
Smiles
O[C@H]1[C@](O[C@@H]([C@H]([C@@H]1O)O)CO)([H])[C@@]2([H])C3=CC(CO[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)=CC(O)=C3C(C5=C(O)C=CC=C52)=O
Molecular Formula
C27H32O13
Molecular Weight
564.54
References & Citations
[1]Ezzat SM, et al.Use of Random Amplified Polymorphic DNA (RAPD) Technique to Study the Genetic Diversity of Eight Aloe Species. Planta Med. 2016 Oct;82 (15) :1381-1386.|[2]Gao J, et al.Isolation of aloinoside B and metabolism by rat intestinal bacteria[J]. Pharmaceutical biology, 2005, 42 (8) : 581-587.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Aloinoside B

Aloinoside B is a member of anthracenes.

CAS Number11006-91-0
PubChem CID46173998
IUPAC Name(10R)-1,8-dihydroxy-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-10H-anthracen-9-one
Molecular FormulaC27H32O13
Molecular Weight564.5
XLogP-1.2
Topological Polar Surface Area227
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Heavy Atom Count40
Formal Charge0
Complexity890
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCC2=CC3=C(C(=C2)O)C(=O)C4=C([C@H]3[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=CC=C4O)O)O)O
InChI
InChI=1S/C27H32O13/c1-9-19(31)22(34)25(37)27(39-9)38-8-10-5-12-16(26-24(36)23(35)20(32)15(7-28)40-26)11-3-2-4-13(29)17(11)21(33)18(12)14(30)6-10/h2-6,9,15-16,19-20,22-32,34-37H,7-8H2,1H3/t9-,15+,16+,19-,20+,22+,23-,24+,25+,26-,27+/m0/s1
InChIKey
BUPDVJFRVYWYEV-SGAFVUFDSA-N
Chemical Structure
2D Structure
2D structure of Aloinoside B
CAS: 11006-91-0
CID: 46173998
Formula: C27H32O13
MW: 564.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight564.5
XLogP3-1.2
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Exact Mass564.18429107
Monoisotopic Mass564.18429107
Topological Polar Surface Area227 Ų
Heavy Atom Count40
Formal Charge0
Complexity890
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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