Isomaltopaeoniflorin

CAT: 0804-HY-N12018Size: 1 EachDry Ice: NoHazardous: No

1 / 1

CAT#:0804-HY-N12018Size:1 Each

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

Description

Isomaltopaeoniflorin is a metabolite of the Chinese herbal formula Shuyu. Shuyu is a depression-like disease inhibitor[1].

CAS Number

262350-54-9

UNSPSC

12352005

Target

Others

Type

Natural Products

Related Pathways

Others

Applications

Neuroscience-Neuromodulation

Field of Research

Neurological Disease

Assay Protocol

https://www.medchemexpress.com/isomaltopaeoniflorin.html

Solubility

10 mM in DMSO

Smiles

O=C(C1=CC=CC=C1)OC[C@]([C@@]([C@]23O)([H])C4)([C@](O2)([H])O[C@]5(C3)C)[C@]45O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]([C@H]6O)CO[C@H]([C@@H]([C@H]7O)O)O[C@@H]([C@H]7O)CO

Molecular Formula

C29H38O16

Molecular Weight

642.60

References & Citations

[1]Li F, et al. Metabolic profiling of Shu-Yu capsule in rat serum based on metabolic fingerprinting analysis using HPLC-ESI-MSn[J]. Molecular Medicine Reports, 2016, 13 (5) : 4191-4204.|[2]Li F. et al. Metabolic profiling of Shu-Yu capsule in rat serum based on metabolic fingerprinting analysis using HPLC-ESI-MSn[J]. Molecular Medicine Reports, 2016, 13 (5) : 4191-4204.

Shipping Conditions

Room temperature

Scientific Category

Natural Products

Clinical Information

No Development Reported

Chemical Information

Isomaltopaeoniflorin

CAS Number	262350-54-9
PubChem CID	101001429
IUPAC Name	[(1R,2S,3R,5R,6R,8S)-6-hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate
Molecular Formula	C29H38O16
Molecular Weight	642.6
XLogP	-3.2
Topological Polar Surface Area	244
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	10
Heavy Atom Count	45
Formal Charge	0
Complexity	1140

SMILES

C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O

InChI

InChI=1S/C29H38O16/c1-26-10-28(38)15-7-29(26,27(15,25(44-26)45-28)11-40-22(37)12-5-3-2-4-6-12)43-24-21(36)19(34)17(32)14(42-24)9-39-23-20(35)18(33)16(31)13(8-30)41-23/h2-6,13-21,23-25,30-36,38H,7-11H2,1H3/t13-,14-,15-,16-,17-,18+,19+,20-,21-,23+,24+,25-,26+,27+,28-,29+/m1/s1

InChIKey

XDSDFGIAGIOVGG-FZXMSPJCSA-N

Chemical Structure

2D Structure

CAS: 262350-54-9

CID: 101001429

Formula: C29H38O16

MW: 642.6

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	642.6
XLogP3	-3.2
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	10
Exact Mass	642.21598512
Monoisotopic Mass	642.21598512
Topological Polar Surface Area	244 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	1140
Isotope Atom Count	0
Defined Atom Stereocenter Count	16
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
MBS5823680	Isomaltopaeoniflorin

Isomaltopaeoniflorin

Chemical Information

Alternative Products

Popular Products