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Glycosides and other natural products

Agnuside

Also known as Buddlejoside A, (-)-Buddlejoside A, Agnoside

CAS 11027-63-7Formula C22H26O11Molar mass 466.44 g/molEC 683-191-9
GHS signal word: Warning. Pictograms: Harmful or irritant 7 suppliers listed
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Agnuside chemical structure, C22H26O11, CAS 11027-63-7
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
11027-63-7
Formula
C22H26O11
Molar mass
466.44 g/mol
EC number
683-191-9
HS code
293890
Category
Glycosides and other natural products

What is Agnuside?

Plain description, key identifiers and synonyms

Agnuside is a benzoate ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with the primary hydroxy group of aucubin. It is an iridoid glycoside found in several Vitex plants including Vitex agnus-castus. It has a role as a cyclooxygenase 2 inhibitor, an anti-inflammatory agent, a pro-angiogenic agent and a plant metabolite. It is a beta-D-glucoside, a member of phenols, a benzoate ester, a cyclopentapyran, an iridoid monoterpenoid, a terpene glycoside and a monosaccharide derivative. It is functionally related to an aucubin.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
CAS number
11027-63-7 CAS number cross-checked
EC number
683-191-9
Molecular formula
C22H26O11
UNII
JB24Q0OT9G
MDL number
MFCD00210471
InChIKey
GLACGTLACKLUJX-QNAXTHAFSA-N
InChI
InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1
Canonical SMILES
O=C(OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12)c1ccc(O)cc1
Isomeric SMILES
C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

Synonyms

  • Buddlejoside A
  • (-)-Buddlejoside A
  • Agnoside
  • Agnusid
  • [(1S,4aR,5S,7aS)-1-(beta-D-glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
  • [(1S,4aR,5S,7aS)-5-hydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
  • Agnuside (Standard)
  • ACon1_000039
  • beta-d-glucopyranoside, (1S,4ar,5S,7as)-1,4a,5,7a-tetrahydro-5-hydroxy-7-(((4-hydroxybenzoyl)oxy)methyl)cyclopenta(c)pyran-1-yl
  • beta-d-glucopyranoside, 1,4a,5,7a-tetrahydro-5-hydroxy-7-(((4-hydroxybenzoyl)oxy)methyl)cyclopenta(c)pyran-1-yl, (1alpha,4a.alpha.,5alpha,7a.alpha.)-
  • [(1S4aR5S7aS)-5-Hydroxy-1-[(2S3R4S5S6R)-345-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14a57a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate

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
466.44 g/molcalc.
Exact mass
466.1475 Dacalc.
LogP (octanol/water)
-1.23calc.
Topological polar surface area
175.4 Ųcalc.
Hydrogen bond donors
6calc.
Hydrogen bond acceptors
11calc.
Rotatable bonds
6calc.
Heavy atoms
33calc.
Rings
4calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.5calc.
Formal charge
0calc.
Stereocentres
9calc.
Lipinski rule of five
Fails (2 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(OCC1=CCC2C=COC(OC3CCCCO3)C12)c1ccccc1

O=C(OCC1=CCC2C=COC(OC3CCCCO3)C12)c1ccccc1

4 rings, 26 atoms.

3 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

  • H319Causes serious eye irritation.
Precautionary statements (4)
  • P264 + P265Wash skin thoroughly after handling. Do not touch eyes.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P305 + P351 + P338If in eyes: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
  • P337 + P317If eye irritation persists: Get medical help.

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

Agnuside suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

All 7 suppliers
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Where suppliers are based

7 suppliers in 4 countries

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Agnuside 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

  • angiogenesis modulating agent
  • anti-inflammatory agent
  • cyclooxygenase 2 inhibitor
  • enzyme inhibitor
  • eukaryotic metabolite
  • metabolite
  • pharmaceutical
  • plant metabolite
  • pro-angiogenic 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 Agnuside 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 Agnuside is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

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

What is Agnuside?

Agnuside is a benzoate ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with the primary hydroxy group of aucubin. It is an iridoid glycoside found in several Vitex plants including Vitex agnus-castus.

What is the CAS number of Agnuside?

The CAS registry number of Agnuside is 11027-63-7.

What is the molecular formula and weight of Agnuside?

The molecular formula of Agnuside is C22H26O11 and its molar mass is 466.44 g/mol.

What is Agnuside used for?

Known uses and roles of Agnuside include angiogenesis modulating agent, anti-inflammatory agent, cyclooxygenase 2 inhibitor, enzyme inhibitor, eukaryotic metabolite and 4 more.

Is Agnuside hazardous?

Agnuside carries the GHS signal word "Warning". Main hazards: causes serious eye irritation. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Agnuside?

Agnuside 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 Agnuside?

CompoundList lists 7 suppliers of Agnuside in China, United States, France and India. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

Where can I buy Agnuside in India?

1 supplier in India list Agnuside on CompoundList. Filter the suppliers list by country and send a request to compare prices, grades and delivery times.

What is the price of Agnuside?

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

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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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