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Alkaloids

Aconine

Also known as Jesaconine, 11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecane-4,5,7,8,14-pentol, 11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol

CAS 509-20-6Formula C25H41NO9Molar mass 499.60 g/molEC 112-353-9
GHS signal word: Danger. Pictograms: Acute toxicity (severe) 4 suppliers listed
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Aconine chemical structure, C25H41NO9, CAS 509-20-6
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
509-20-6
Formula
C25H41NO9
Molar mass
499.60 g/mol
EC number
112-353-9
HS code
293979
Category
Alkaloids

What is Aconine?

Plain description, key identifiers and synonyms

Aconine is a diterpene alkaloid with formula C25H41NO9 that is isolated from several Aconitum species. It has a role as a xenobiotic, a NF-kappaB inhibitor, a plant metabolite and a human urinary metabolite. It is a diterpene alkaloid, a tertiary alcohol, a secondary alcohol, a bridged compound, a pentol, an organic heteropolycyclic compound, a polyether and a tertiary amino compound. It derives from a hydride of an aconitane.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol
CAS number
509-20-6 CAS number cross-checked
EC number
112-353-9
Molecular formula
C25H41NO9
InChIKey
SQMGCPHFHQGPIF-JIOYIOPFSA-N
InChI
InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15+,16+,17-,18?,19-,20+,21+,22+,23-,24+,25-/m1/s1
Canonical SMILES
CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(O)C5C(O)(C(O)C6OC)C(C(OC)C23)C14
Isomeric SMILES
CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6O)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC

Synonyms

  • Jesaconine
  • 11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecane-4,5,7,8,14-pentol
  • 11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol
  • Aconitane-3,8,13,14,15-pentol, 20-ethyl-4-(methoxymethyl)-1,16,16-trimethoxy-, (1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)-
  • (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,8,13,14,15-pentol
  • 20-ethyl-1alpha,6,16beta-trimethoxy-4-(methoxymethyl)aconitane-3alpha,8,13,14alpha,15alpha-pentol

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
499.60 g/molcalc.
Exact mass
499.2781 Dacalc.
LogP (octanol/water)
-1.79calc.
Topological polar surface area
141.3 Ųcalc.
Hydrogen bond donors
5calc.
Hydrogen bond acceptors
10calc.
Rotatable bonds
6calc.
Heavy atoms
35calc.
Rings
6calc.
Aromatic rings
0calc.
Fraction sp3 carbons
1calc.
Formal charge
0calc.
Stereocentres
15calc.
Lipinski rule of five
Passes (0 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, C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2

C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2

6 rings, 19 atoms.

124 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Danger
GHS06: Acute toxicity (severe)
Acute toxicity (severe)

Hazard statements

  • H300 + H330Fatal if swallowed. Fatal if inhaled.
  • H300Fatal if swallowed.
  • H330Fatal if inhaled.
Precautionary statements (14)
  • P260Do not breathe 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.
  • P284In case of inadequate ventilation wear respiratory protection.
  • P301 + P316If swallowed: Get emergency medical help immediately.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P316Get emergency medical help immediately.
  • P320Specific treatment is urgent (see supplemental first aid instructions on the label).
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P330Rinse mouth.
  • P403 + P233Store in a well-ventilated place. Keep container tightly closed.
  • P405Store locked up.
  • 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

Aconine suppliers

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

All 4 suppliers
4 of 4 offers

Suppliers marked Unclaimed profile have not claimed their profile yet. They are not verified by CompoundList, their offers are price on request and details may have changed, so please confirm them with the supplier. Company representatives can claim a profile with a business email on the company's own website domain. Our team verifies each claim and sends the result by email.

Where suppliers are based

4 suppliers in 2 countries

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Aconine price

Indicative price range per kg from live supplier offers

No published prices right now

Suppliers quote this chemical on request. Send one free request and compare quotes side by side.

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Uses and applications

What the substance is used for, by industry and function

Roles

  • NF-kappaB inhibitor
  • animal metabolite
  • eukaryotic metabolite
  • human metabolite
  • human urinary metabolite
  • mammalian metabolite
  • metabolite
  • plant metabolite
  • xenobiotic

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 Aconine is traded under.

HS 2939.79Indicative HS code

Alkaloids of vegetal origin, other than cocaine, ecgonine, salts, esters and other derivatives, not elsewhere…

World exports in 2024
$701M
+18.9% vs 2023, imports $830M
2019 to 2024
Top exporters
  1. Switzerland * partner reported25.3%
  2. Germany21.4%
  3. India * partner reported14.9%
Top importers
  1. United States20.9%
  2. Germany14.7%
  3. Italy14.6%

* Partner reported figures, a lower bound.

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

The HS code shown for Aconine is indicative (it is known at chapter level only). Confirm the classification with your customs broker before shipping.

Frequently asked questions

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

What is Aconine?

Aconine is a diterpene alkaloid with formula C25H41NO9 that is isolated from several Aconitum species. It has a role as a xenobiotic, a NF-kappaB inhibitor, a plant metabolite and a human urinary metabolite.

What is the CAS number of Aconine?

The CAS registry number of Aconine is 509-20-6.

What is the molecular formula and weight of Aconine?

The molecular formula of Aconine is C25H41NO9 and its molar mass is 499.60 g/mol.

What is Aconine used for?

Known uses and roles of Aconine include nf-kappab inhibitor, animal metabolite, eukaryotic metabolite, human metabolite, human urinary metabolite and 4 more.

Is Aconine hazardous?

Aconine carries the GHS signal word "Danger". Main hazards: fatal if swallowed. fatal if inhaled, fatal if swallowed, fatal if inhaled. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Aconine?

Aconine is usually classified under HS code 293979 (Alkaloids, natural or reproduced by synthesis, and their salts, ethers, esters and other…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Aconine?

CompoundList lists 4 suppliers of Aconine in Netherlands and 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 Aconine?

Suppliers quote Aconine 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 Aconine

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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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