Bruceantin - ≥97% , CAS No.41451-75-6

CAS: 41451-75-6 Cat. No.: B355146 Molecular Weight: 548.58 PubChem CID: 5281304

COA

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Bruceantin - ≥97% CAS No(41451-75-6) by Aladdin Scientific

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AVAILABLE TO ORDER

GRADE & PURITY ≥97%

Synonyms

Picras-3-en-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta(E))- | S3NW88DI4T | BRUCEANTIN | Picras-3-en-21-oic acid,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews

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Why this grade

≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

Bruceantin is a pharmacological agent which has been shown to induce apoptosis in human promyelocytic leukemia cells. Antiamoebic agent.

Specifications

Synonyms

Picras-3-en-21-oic acid, 15-((3, 4-dimethyl-1-oxo-2-pentenyl)oxy)-13, 20-epoxy-3, 11, 12-trihydroxy-2, 16-dioxo-, methyl ester, (11beta, 12alpha, 15beta(E))- | S3NW88DI4T | BRUCEANTIN | Picras-3-en-21-oic acid, 4-dimethyl-1-oxo-2-pentenyl)oxy]-13, 20-epoxy-3, 11, 12

Specifications & Purity

≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

Pubchem Sid	504763345
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504763345
Canonical Smiles	CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)C)(OC5)C(=O)OC)O)O)C)O
IUPAC Name	methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
InChIKey	IRQXZTBHNKVIRL-GOTQHHPNSA-N
INCHI	1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1
Isomeric SMILES	CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O
PubChem CID	5281304
Molecular Weight	548.58

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Lipids and lipid-like molecules
  - Class Prenol lipids
    - Subclass Terpene lactones

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids
Subclass	Terpene lactones
Intermediate Tree Nodes	Not available
Direct Parent	Quassinoids
Alternative Parents	Triterpenoids Naphthopyrans Naphthalenes Tricarboxylic acids and derivatives Furopyrans Beta hydroxy acids and derivatives Cyclohexenones Oxepanes Delta valerolactones Fatty acid esters Pyrans Oxanes Tetrahydrofurans Enoate esters Furans Methyl esters 1,2-diols Cyclic alcohols and derivatives Secondary alcohols Enols Dialkyl ethers Oxacyclic compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aliphatic heteropolycyclic compounds
Substituents	Triterpenoid - C-20 quassinoid skeleton - Quassinoid - Naphthopyran - Naphthalene - Furopyran - Tricarboxylic acid or derivatives - Delta_valerolactone - Oxepane - Cyclohexenone - Beta-hydroxy acid - Fatty acid ester - Delta valerolactone - Hydroxy acid - Oxane - Pyran - Fatty acyl - Cyclic alcohol - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Furan - Methyl ester - Tetrahydrofuran - Ketone - 1,2-diol - Cyclic ketone - Lactone - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Dialkyl ether - Enol - Ether - Polyol - Alcohol - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring.
External Descriptors	Dammarenes
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

JUN Tchem Proto-oncogene c-JUN (434 Activities)

Discover Target: JUN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A498 (42825 Activities)

Lot Number	Certificate Type	Date	Item
E2218184	Certificate of Analysis	Mar 04, 2025	B355146
E2218186	Certificate of Analysis	Mar 04, 2025	B355146
L2409193	Certificate of Analysis	Feb 25, 2022	B355146

Melt Point(°C)	>213° C (dec.)
Molecular Weight	548.600 g/mol
XLogP3	1.700
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	6
Exact Mass	548.226 Da
Monoisotopic Mass	548.226 Da
Topological Polar Surface Area	166.000 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	1200.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	1
Covalently-Bonded Unit Count	1