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Flavonoids and polyphenols

Isobutrin

Also known as 3,4,2',4'-Tetrahydroxychalcone-3,4'-diglucoside, 3,4'-bis-beta-D-glucopyranosyloxy-4,2'-dihydroxy-transchalcone, 2-Propen-1-one, 1-(4-(beta-D-glucopyranosyloxy)-2-hydroxyphenyl)-3-(3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl)-, (E)-

CAS 536-01-6Formula C27H32O15Molar mass 596.54 g/mol
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Isobutrin chemical structure, C27H32O15, CAS 536-01-6
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
536-01-6
Formula
C27H32O15
Molar mass
596.54 g/mol
HS code
293299
Category
Flavonoids and polyphenols

What is Isobutrin?

Plain description, key identifiers and synonyms

Isobutrin is a member of the class of chalcones that is trans-chalcone substituted by beta-D-glucopyranosyloxy groups at positions 3 and 4' and hydroxy groups at positions 4 and 2' respectively. It has a role as a hepatoprotective agent, an anti-inflammatory agent and a plant metabolite. It is a beta-D-glucoside, a member of chalcones, a member of phenols and a monosaccharide derivative. It is functionally related to a trans-chalcone.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(E)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CAS number
536-01-6
Molecular formula
C27H32O15
InChIKey
XOTWNDIAAITUKR-KUUXHJTOSA-N
InChI
InChI=1S/C27H32O15/c28-9-18-20(33)22(35)24(37)26(41-18)39-12-3-4-13(16(32)8-12)14(30)5-1-11-2-6-15(31)17(7-11)40-27-25(38)23(36)21(34)19(10-29)42-27/h1-8,18-29,31-38H,9-10H2/b5-1+/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
Canonical SMILES
O=C(C=Cc1ccc(O)c(OC2OC(CO)C(O)C(O)C2O)c1)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1O
Isomeric SMILES
C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

Synonyms

  • 3,4,2',4'-Tetrahydroxychalcone-3,4'-diglucoside
  • 3,4'-bis-beta-D-glucopyranosyloxy-4,2'-dihydroxy-transchalcone
  • 2-Propen-1-one, 1-(4-(beta-D-glucopyranosyloxy)-2-hydroxyphenyl)-3-(3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl)-, (E)-
  • 5-{(1E)-3-[4-(beta-D-glucopyranosyloxy)-2-hydroxyphenyl]-3-oxoprop-1-en-1-yl}-2-hydroxyphenyl beta-D-glucopyranoside

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
596.54 g/molcalc.
Exact mass
596.1741 Dacalc.
LogP (octanol/water)
-2.65calc.
Topological polar surface area
256.3 Ųcalc.
Hydrogen bond donors
10calc.
Hydrogen bond acceptors
15calc.
Rotatable bonds
9calc.
Heavy atoms
42calc.
Rings
4calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.44calc.
Formal charge
0calc.
Stereocentres
10calc.
Lipinski rule of five
Fails (3 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C(C=Cc1cccc(OC2CCCCO2)c1)c1ccc(OC2CCCCO2)cc1

O=C(C=Cc1cccc(OC2CCCCO2)c1)c1ccc(OC2CCCCO2)cc1

4 rings, 30 atoms.

No other chemical in our database has this scaffold.

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Isobutrin suppliers

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Isobutrin price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Roles

  • anti-inflammatory agent
  • eukaryotic metabolite
  • hepatoprotective agent
  • metabolite
  • pharmaceutical
  • plant metabolite
  • protective agent

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Isobutrin is traded under.

HS 2932.99Indicative HS code

Heterocyclic compounds with oxygen hetero-atom(s) only, other

World exports in 2024
$3.81B
+10.3% vs 2023, imports $7.05B
2019 to 2024
Top exporters
  1. China28.9%
  2. Switzerland * partner reported12.7%
  3. Germany7.8%
Top importers
  1. United States49.7%
  2. China11.9%
  3. India * partner reported3.3%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Isobutrin is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Isobutrin, based on the data on this page

What is Isobutrin?

Isobutrin is a member of the class of chalcones that is trans-chalcone substituted by beta-D-glucopyranosyloxy groups at positions 3 and 4' and hydroxy groups at positions 4 and 2' respectively. It has a role as a hepatoprotective agent, an anti-inflammatory agent and a plant metabolite.

What is the CAS number of Isobutrin?

The CAS registry number of Isobutrin is 536-01-6.

What is the molecular formula and weight of Isobutrin?

The molecular formula of Isobutrin is C27H32O15 and its molar mass is 596.54 g/mol.

What is Isobutrin used for?

Known uses and roles of Isobutrin include anti-inflammatory agent, eukaryotic metabolite, hepatoprotective agent, metabolite, pharmaceutical and 2 more.

Is Isobutrin hazardous?

No GHS hazard classification for Isobutrin is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Isobutrin?

Isobutrin is usually classified under HS code 293299 (Heterocyclic compounds with oxygen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Isobutrin?

Post a free request on CompoundList and suppliers of Isobutrin will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Isobutrin?

Suppliers quote Isobutrin on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Isobutrin

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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