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Aliphatic and alicyclic building blocks

Lupulone

Also known as beta-Lupulic acid, 3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one, Lupulon

CAS 468-28-0Formula C26H38O4Molar mass 414.59 g/molEC 207-405-3
GHS signal word: Danger. Pictograms: Acute toxicity (severe)
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Lupulone chemical structure, C26H38O4, CAS 468-28-0
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
468-28-0
Formula
C26H38O4
Molar mass
414.59 g/mol
EC number
207-405-3
HS code
291429
Category
Aliphatic and alicyclic building blocks

What is Lupulone?

Plain description, key identifiers and synonyms

Lupulone is a beta-bitter acid in which the acyl group is specified as 3-methylbutanoyl. It has a role as an antimicrobial agent, an antineoplastic agent, an angiogenesis inhibitor and an apoptosis inducer. It is a conjugate acid of a lupulone(1-).

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CAS number
468-28-0 CAS number cross-checked
EC number
207-405-3
Molecular formula
C26H38O4
UNII
B7425USG94
InChIKey
LSDULPZJLTZEFD-UHFFFAOYSA-N
InChI
InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28-29H,10,13-15H2,1-8H3
SMILES (canonical and isomeric)
CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O

Synonyms

  • beta-Lupulic acid
  • 3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
  • Lupulon
  • beta-Bitter acid
  • B'' -Acid
  • Lupolon
  • 3,5-Dihydroxy-2,6,6-tris(3-methyl-2-butenyl)-4-(3-methyl-1-oxobutyl)-2,4-cyclohexadien-1-one
  • 2,4-Cyclohexadien-1-one, 3,5-dihydroxy-4-isovaleryl-2,6,6-tris(3-methyl-2-butenyl)-
  • 3,5-Dihydroxy-2,6,6-tris(3-methylbuten-2-yl)-4-(3-methyl-1-oxobutyl)cyclohexa-2,4-dien-1-one
  • 2,4-Cyclohexadien-1-one,3,5-dihydroxy-2,6,6-tris(3-methyl-2-buten-1-yl)-4-(3-methyl-1-oxobutyl)-
  • n-lupulone
  • hop beta-acid
  • 3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one
  • 3,5-Dihydroxy-2,6,6-tris(3-methyl-2-buten-1-yl)-4-(3-methyl-1-oxobutyl)-2,4-cyclohexadien-1-one
  • 2,4-Cyclohexadien-1-one, 3,5-dihydroxy-2,6,6-tris(3-methyl-2-butenyl)-4-(3-methyl-1-oxobutyl)-
  • 3,5-Dihydroxy-4,6,6-tris(3-methyl-2-butenyl)-4-(3-methyl-1-oxobutyl)-2,4-cyclohexadien-1-one
  • 3,5-Dihydroxy-4-(3-methylbutanoyl)-2,6,6-tris(3-methyl-2-butenyl)-2,4-cyclohexadien-1-one #
  • 3,5-Dihydroxy-4-(3-methylbutanoyl)-2,6,6-tris(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one

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
414.59 g/molcalc.
Exact mass
414.277 Dacalc.
LogP (octanol/water)
6.86calc.
Topological polar surface area
74.6 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
4calc.
Rotatable bonds
9calc.
Heavy atoms
30calc.
Rings
1calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.54calc.
Formal charge
0calc.
Stereocentres
0calc.
Lipinski rule of five
Passes (1 violation)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=C1C=CC=CC1

O=C1C=CC=CC1

1 ring, 7 atoms, the Cyclohexadienone ring system.

137 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

  • H301Toxic if swallowed.
Precautionary statements (7)
  • P264Wash skin thoroughly after handling.
  • P270Do not eat, drink or smoke when using this product.
  • P301 + P316If swallowed: Get emergency medical help immediately.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P330Rinse mouth.
  • 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

Lupulone suppliers

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Lupulone 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 inhibitor
  • antimicrobial agent
  • antineoplastic agent
  • apoptosis inducer
  • pharmaceutical

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 Lupulone is traded under.

HS 2914.29Indicative HS code

Cyclanic, cyclenic or cycloterpenic ketones without other oxygen function, other

World exports in 2024
$1B
+6.6% vs 2023, imports $980M
2019 to 2024
Top exporters
  1. China32.5%
  2. India * partner reported12.9%
  3. Germany12.3%
Top importers
  1. United States15.7%
  2. Japan8.7%
  3. Germany8.7%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

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

What is Lupulone?

Lupulone is a beta-bitter acid in which the acyl group is specified as 3-methylbutanoyl. It has a role as an antimicrobial agent, an antineoplastic agent, an angiogenesis inhibitor and an apoptosis inducer. It is a conjugate acid of a lupulone(1-).

What is the CAS number of Lupulone?

The CAS registry number of Lupulone is 468-28-0.

What is the molecular formula and weight of Lupulone?

The molecular formula of Lupulone is C26H38O4 and its molar mass is 414.59 g/mol.

What is Lupulone used for?

Known uses and roles of Lupulone include building blocks in research and laboratory, angiogenesis inhibitor, antimicrobial agent, antineoplastic agent, apoptosis inducer and 1 more.

Is Lupulone hazardous?

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

What is the HS code of Lupulone?

Lupulone is usually classified under HS code 291429 (Cyclanic, cyclenic or cycloterpenic ketones without other oxygen function, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Lupulone?

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What is the price of Lupulone?

Suppliers quote Lupulone 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 Lupulone

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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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