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Screening compounds

Bruceanol E

Also known as Picrasan-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-, methyl ester, (1beta,11beta,12alpha,15beta(E))-

CAS 152645-85-7Formula C28H38O11Molar mass 550.60 g/mol
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Bruceanol E chemical structure, C28H38O11, CAS 152645-85-7
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
152645-85-7
Formula
C28H38O11
Molar mass
550.60 g/mol
HS code
293220
Category
Screening compounds

What is Bruceanol E?

Plain description, key identifiers and synonyms

Bruceanol E is a quassinoid phytochemical isolated from the plant Brucea antidysenterica with potential antineoplastic activity. (NCI04)

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
methyl (2R,3R,6R,8S,9R,12S,13S,14S,15R,16R,17R)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,19-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate
CAS number
152645-85-7
Molecular formula
C28H38O11
InChIKey
QUFIQQXAIBYXLR-HEVMZGAASA-N
InChI
InChI=1S/C28H38O11/c1-11(2)12(3)8-17(30)39-19-21-27(25(35)36-6)10-37-28(21)16(38-24(19)34)9-14-13(4)7-15(29)22(32)26(14,5)20(28)18(31)23(27)33/h8,11,13-14,16,18-23,31-33H,7,9-10H2,1-6H3/b12-8+/t13-,14+,16-,18-,19-,20-,21+,22-,23+,26+,27+,28?/m1/s1
Canonical SMILES
COC(=O)C12COC34C(CC5C(C)CC(=O)C(O)C5(C)C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C(C)C)C24
Isomeric SMILES
C[C@@H]1CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3C45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(CO5)C(=O)OC)O)O)C)O

Synonyms

  • Picrasan-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-, methyl ester, (1beta,11beta,12alpha,15beta(E))-

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
550.60 g/molcalc.
Exact mass
550.2414 Dacalc.
LogP (octanol/water)
0.32calc.
Topological polar surface area
165.9 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
11calc.
Rotatable bonds
4calc.
Heavy atoms
39calc.
Rings
5calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.79calc.
Formal charge
0calc.
Stereocentres
12calc.
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=C1CCC2CC3OC(=O)CC4C5CCC(C2C1)C34OC5

O=C1CCC2CC3OC(=O)CC4C5CCC(C2C1)C34OC5

5 rings, 21 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.

Bruceanol E suppliers

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Bruceanol E 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

  • antineoplastic agent
  • metabolite
  • 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 Bruceanol E 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 Bruceanol E is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Bruceanol E, based on the data on this page

What is Bruceanol E?

Bruceanol E is a quassinoid phytochemical isolated from the plant Brucea antidysenterica with potential antineoplastic activity. (NCI04)

What is the CAS number of Bruceanol E?

The CAS registry number of Bruceanol E is 152645-85-7.

What is the molecular formula and weight of Bruceanol E?

The molecular formula of Bruceanol E is C28H38O11 and its molar mass is 550.60 g/mol.

What is Bruceanol E used for?

Known uses and roles of Bruceanol E include cooling agents in flavors and fragrances, building blocks in research and laboratory, screening compounds in research and laboratory, antineoplastic agent, metabolite and 1 more.

Is Bruceanol E hazardous?

No GHS hazard classification for Bruceanol E 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 Bruceanol E?

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

Where can I buy Bruceanol E?

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

What is the price of Bruceanol E?

Suppliers quote Bruceanol E 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 Bruceanol E

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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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