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Heterocyclic building blocks

Thapsigargin

Also known as (-)-Thapsigargin, 7-yl ester, Azuleno[4,5-b]furan, octanoic acid deriv.

CAS 67526-95-8Formula C34H50O12Molar mass 650.76 g/molEC 614-076-3
GHS signal word: Danger. Pictograms: Harmful or irritant, Serious health hazard 49 suppliers listed
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Thapsigargin chemical structure, C34H50O12, CAS 67526-95-8
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
67526-95-8
Formula
C34H50O12
Molar mass
650.76 g/mol
EC number
614-076-3
HS code
293220
Category
Heterocyclic building blocks

What is Thapsigargin?

Plain description, key identifiers and synonyms

Thapsigargin is an organic heterotricyclic compound that is a hexa-oxygenated 6,7-guaianolide isolated fron the roots of Thapsia garganica L., Apiaceae. A potent skin irritant, it is used in traditional medicine as a counter-irritant. Thapsigargin inhibits Ca2+-transporting ATPase mediated uptake of calcium ions into sarcoplasmic reticulum and is used in experimentation examining the impacts of increasing cytosolic calcium concentrations. It has a role as a calcium channel blocker and an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor. It is an organic heterotricyclic compound, a sesquiterpene lactone and a butyrate ester.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
CAS number
67526-95-8 CAS number cross-checkedOther or deprecated CAS: 123269-03-4
EC number
614-076-3
Molecular formula
C34H50O12
UNII
Z96BQ26RZD
MDL number
MFCD00083511
InChIKey
IXFPJGBNCFXKPI-FSIHEZPISA-N
InChI
InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1
Canonical SMILES
CC=C(C)C(=O)OC1C(C)=C2C(C1OC(=O)CCCCCCC)C(C)(OC(C)=O)CC(OC(=O)CCC)C1(O)C2OC(=O)C1(C)O
Isomeric SMILES
CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O

Synonyms

  • (-)-Thapsigargin
  • 7-yl ester
  • Azuleno[4,5-b]furan, octanoic acid deriv.
  • n-7-yl ester (9CI)
  • Isolated from Thapsia garganica
  • Sdccgsbi-0051229.p002
  • Thapsigargin, >=98% (HPLC), solid film
  • alpha,6beta,6abeta,7beta,8alpha(Z),9balpha]]-
  • Y]-2-oxo-4-(1-oxobutoxy)-azuleno[4,5-b]furan-7-yl ester
  • Octanoic acid [3S-[3alpha, 3abeta, 4alpha, 6beta, 6abeta, 7beta, 8alpha(Z),
  • 9Balpha]]-6-(acetyloxy)-2,3,-3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methyl-1-oxo-2-butenyl)ox

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
650.76 g/molcalc.
Exact mass
650.3302 Dacalc.
LogP (octanol/water)
3.93calc.
Topological polar surface area
172 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
12calc.
Rotatable bonds
13calc.
Heavy atoms
46calc.
Rings
3calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.74calc.
Formal charge
0calc.
Stereocentres
8calc.
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=C1CC2CCCC3CCC=C3C2O1

O=C1CC2CCCC3CCC=C3C2O1

3 rings, 14 atoms.

10 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Danger
GHS07: Harmful or irritant
Harmful or irritant
GHS08: Serious health hazard
Serious health hazard

Hazard statements

  • H315Causes skin irritation.
  • H319Causes serious eye irritation.
  • H334May cause allergy or asthma symptoms or breathing difficulties if inhaled.
  • H335May cause respiratory irritation.
Precautionary statements (21)
  • P233Keep container tightly closed.
  • P260Do not breathe dust, fume, gas, mist, vapours or spray.
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P264Wash skin thoroughly after handling.
  • P264 + P265Wash skin thoroughly after handling. Do not touch eyes.
  • P271Use only outdoors or in a well-ventilated area.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P284In case of inadequate ventilation wear respiratory protection.
  • P302 + P352If on skin: Wash with plenty of water.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P305 + P351 + P338If in eyes: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
  • P319Get medical help if you feel unwell.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P332 + P317If skin irritation occurs: Get medical help.
  • P337 + P317If eye irritation persists: Get medical help.
  • P342 + P316If experiencing respiratory symptoms: Get emergency medical help immediately.
  • P362 + P364Take off contaminated clothing. And wash it before reuse.
  • P403Store in a well-ventilated place.
  • 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

Thapsigargin suppliers

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All 49 suppliers
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Where suppliers are based

49 suppliers in 12 countries

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Thapsigargin 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

Pharmacological actions

  • Enzyme Inhibitors

Roles

  • antagonist
  • biophysical role
  • calcium channel blocker
  • calcium channel modulator
  • enzyme inhibitor
  • membrane transport modulator

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 Thapsigargin is traded under.

HS 2932.20Indicative HS code

Lactones

World exports in 2024
$1.97B
−4.7% vs 2023, imports $2.07B
2019 to 2024
Top exporters
  1. China56.3%
  2. India * partner reported7.4%
  3. Germany7.3%
Top importers
  1. United States14.2%
  2. India * partner reported13.5%
  3. Brazil8.5%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

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

What is Thapsigargin?

Thapsigargin is an organic heterotricyclic compound that is a hexa-oxygenated 6,7-guaianolide isolated fron the roots of Thapsia garganica L., Apiaceae. A potent skin irritant, it is used in traditional medicine as a counter-irritant.

What is the CAS number of Thapsigargin?

The CAS registry number of Thapsigargin is 67526-95-8. Other or deprecated CAS numbers: 123269-03-4.

What is the molecular formula and weight of Thapsigargin?

The molecular formula of Thapsigargin is C34H50O12 and its molar mass is 650.76 g/mol.

What is Thapsigargin used for?

Known uses and roles of Thapsigargin include building blocks in research and laboratory, biochemical and pharmacological tools in research and laboratory, antagonist, biophysical role, calcium channel blocker and 4 more.

Is Thapsigargin hazardous?

Thapsigargin carries the GHS signal word "Danger". Main hazards: causes skin irritation, causes serious eye irritation, may cause allergy or asthma symptoms or breathing difficulties if inhaled. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Thapsigargin?

Thapsigargin is usually classified under HS code 293220 (Lactones). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Thapsigargin?

CompoundList lists 49 suppliers of Thapsigargin in United States, China, Germany, United Kingdom and 8 more. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Thapsigargin?

Suppliers quote Thapsigargin 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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