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Alkaloids

Barbinine

Also known as Aconitan-14-one, 7,8-dihydroxy-20-ethyl-4-(((2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl)oxy)methyl)-1,6,16-trimethoxy-, (1-alpha,4(S),6-beta,16-beta)-, (20-ethyl-7,8-dihydroxy-1alpha,6beta,16beta-trimethoxy-14-oxoaconitan-4-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate, (20-ethyl-7,8-dihydroxy-1alpha,6beta,16beta-trimethoxy-14-oxoaconitan-4-yl)methyl 2-((3S)-3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

CAS 123497-99-4Formula C36H46N2O10Molar mass 666.77 g/mol
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Barbinine chemical structure, C36H46N2O10, CAS 123497-99-4
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
123497-99-4
Formula
C36H46N2O10
Molar mass
666.77 g/mol
HS code
293980
Category
Alkaloids

What is Barbinine?

Plain description, key identifiers and synonyms

Barbinine is a diterpene alkaloid that is a phytotoxin produced by several Delphinium species. It has a role as a phytotoxin. It is a diterpene alkaloid, an ether, a tertiary alcohol, a dicarboximide, a benzoate ester, an organic heteropolycyclic compound, a pyrrolidinone 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,3S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
CAS number
123497-99-4 CAS number cross-checked
Molecular formula
C36H46N2O10
InChIKey
VBFGMIUWGBSAGV-UCFHPTPSSA-N
InChI
InChI=1S/C36H46N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26,28-29,32,43-44H,6,11-17H2,1-5H3/t18-,20+,21+,23-,24-,26+,28+,29-,32?,33-,34+,35-,36+/m0/s1
Canonical SMILES
CCN1CC2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CCC(OC)C34C5CC6C(=O)C5C(O)(CC6OC)C(O)(C(OC)C23)C14
Isomeric SMILES
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5C6=O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C

Synonyms

  • Aconitan-14-one, 7,8-dihydroxy-20-ethyl-4-(((2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl)oxy)methyl)-1,6,16-trimethoxy-, (1-alpha,4(S),6-beta,16-beta)-
  • (20-ethyl-7,8-dihydroxy-1alpha,6beta,16beta-trimethoxy-14-oxoaconitan-4-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
  • (20-ethyl-7,8-dihydroxy-1alpha,6beta,16beta-trimethoxy-14-oxoaconitan-4-yl)methyl 2-((3S)-3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

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
666.77 g/molcalc.
Exact mass
666.3152 Dacalc.
LogP (octanol/water)
1.59calc.
Topological polar surface area
152.1 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
11calc.
Rotatable bonds
8calc.
Heavy atoms
48calc.
Rings
8calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.72calc.
Formal charge
0calc.
Stereocentres
13calc.
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(OCC12CCCC34C5CC6CCC(C(CC13)C4NC2)C5C6=O)c1ccccc1N1C(=O)CCC1=O

O=C(OCC12CCCC34C5CC6CCC(C(CC13)C4NC2)C5C6=O)c1ccccc1N1C(=O)CCC1=O

8 rings, 37 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.

Barbinine suppliers

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Barbinine 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

  • eukaryotic metabolite
  • metabolite
  • phytotoxin
  • plant metabolite
  • poison
  • toxin

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 Barbinine is traded under.

HS 2939.80Indicative HS code

Natural or reproduced by synthesis, and their salts, esters and other derivatives not elsewhere classified…

World exports in 2024
$49.3M
+13.2% vs 2023, imports $61.4M
2019 to 2024
Top exporters
  1. China31.7%
  2. India * partner reported23.1%
  3. South Africa7.8%
Top importers
  1. Austria28.6%
  2. United States11.9%
  3. United Kingdom7.9%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

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

What is Barbinine?

Barbinine is a diterpene alkaloid that is a phytotoxin produced by several Delphinium species. It has a role as a phytotoxin. It is a diterpene alkaloid, an ether, a tertiary alcohol, a dicarboximide, a benzoate ester, an organic heteropolycyclic compound, a pyrrolidinone and a tertiary amino compound.

What is the CAS number of Barbinine?

The CAS registry number of Barbinine is 123497-99-4.

What is the molecular formula and weight of Barbinine?

The molecular formula of Barbinine is C36H46N2O10 and its molar mass is 666.77 g/mol.

What is Barbinine used for?

Known uses and roles of Barbinine include eukaryotic metabolite, metabolite, phytotoxin, plant metabolite, poison and 1 more.

Is Barbinine hazardous?

No GHS hazard classification for Barbinine 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 Barbinine?

Barbinine is usually classified under HS code 293980 (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 Barbinine?

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

What is the price of Barbinine?

Suppliers quote Barbinine 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 Barbinine

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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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