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Glycosides and other natural products

Isoescin IB

Also known as Escin ivb, Aescin D, Isoescin ib (constituent of horse chestnut)

CAS 219944-46-4Formula C55H86O24Molar mass 1,131.27 g/molEC 111-771-9
GHS signal word: Warning. Pictograms: Harmful or irritant 4 suppliers listed
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Isoescin IB chemical structure, C55H86O24, CAS 219944-46-4
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
219944-46-4
Formula
C55H86O24
Molar mass
1,131.27 g/mol
EC number
111-771-9
HS code
293890
Category
Glycosides and other natural products

What is Isoescin IB?

Plain description, key identifiers and synonyms

isoescin ib has been reported in Aesculus chinensis and Aesculus hippocastanum.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
CAS number
219944-46-4
EC number
111-771-9
Molecular formula
C55H86O24
UNII
63505RAS3F
MDL number
MFCD12031630
InChIKey
YOSIWGSGLDDTHJ-OXPBSUTMSA-N
InChI
InChI=1S/C55H86O24/c1-10-23(2)46(71)79-44-43(68)55(22-72-24(3)59)26(17-50(44,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)60)75-49-41(77-48-38(66)36(64)34(62)28(20-57)74-48)39(67)40(42(78-49)45(69)70)76-47-37(65)35(63)33(61)27(19-56)73-47/h10-11,26-44,47-49,56-58,60-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1
Canonical SMILES
CC=C(C)C(=O)OC1C(O)C2(COC(C)=O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2CC1(C)C
Isomeric SMILES
C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)COC(=O)C)O

Synonyms

  • Escin ivb
  • Aescin D
  • Isoescin ib (constituent of horse chestnut)
  • isoescine Ib
  • Isoescin IB (Standard)

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
1,131.27 g/molcalc.
Exact mass
1,130.5509 Dacalc.
LogP (octanol/water)
-1.32calc.
Topological polar surface area
388 Ųcalc.
Hydrogen bond donors
13calc.
Hydrogen bond acceptors
23calc.
Rotatable bonds
14calc.
Heavy atoms
79calc.
Rings
8calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.87calc.
Formal charge
0calc.
Stereocentres
27calc.
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, C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCC(OC5CCCCO5)CC4OC4CCCCO4)CCC3C2C1

C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCC(OC5CCCCO5)CC4OC4CCCCO4)CCC3C2C1

8 rings, 43 atoms.

36 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Warning
GHS07: Harmful or irritant
Harmful or irritant

Hazard statements

  • H302 + H332Harmful if swallowed. Harmful if inhaled.
  • H302Harmful if swallowed.
  • H332Harmful if inhaled.
Precautionary statements (9)
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P264Wash skin thoroughly after handling.
  • P270Do not eat, drink or smoke when using this product.
  • P271Use only outdoors or in a well-ventilated area.
  • P301 + P317If swallowed: Get medical help.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P317Get medical help.
  • P330Rinse mouth.
  • P501Dispose of contents and container in accordance with local regulations.

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

Full safety data and first aid

Isoescin IB suppliers

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Where suppliers are based

4 suppliers in 1 country

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Isoescin IB 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

Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.

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 Isoescin IB is traded under.

HS 2938.90Indicative HS code

Natural or reproduced by synthesis, other than rutoside (rutin) and its derivatives

World exports in 2024
$1.4B
−8.3% vs 2023, imports $1.35B
2019 to 2024
Top exporters
  1. China49.2%
  2. France * partner reported8.9%
  3. Malaysia6.1%
Top importers
  1. United States22.3%
  2. India * partner reported7.8%
  3. Brazil5.5%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

Quick answers about Isoescin IB, based on the data on this page

What is Isoescin IB?

isoescin ib has been reported in Aesculus chinensis and Aesculus hippocastanum.

What is the CAS number of Isoescin IB?

The CAS registry number of Isoescin IB is 219944-46-4.

What is the molecular formula and weight of Isoescin IB?

The molecular formula of Isoescin IB is C55H86O24 and its molar mass is 1,131.27 g/mol.

Is Isoescin IB hazardous?

Isoescin IB carries the GHS signal word "Warning". Main hazards: harmful if swallowed. harmful if inhaled, harmful if swallowed, harmful if inhaled. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Isoescin IB?

Isoescin IB is usually classified under HS code 293890 (Glycosides, natural or reproduced by synthesis, and their salts, ethers, esters and…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Isoescin IB?

CompoundList lists 4 suppliers of Isoescin IB in China. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Isoescin IB?

Suppliers quote Isoescin IB 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

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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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