Betulonic acid (Liquidambaric acid), derived from betulinol, a pentacyclic styrene, has shown a highly specific anti-prostate cancer activity in in vitro cell cultures.

Specifications

Sinónimos

A827509 | CHEBI:149955 | CCG-269283 | Liquidambaric acid | (1R, 3aS, 5aR, 5bR, 7aR, 11aR, 11bR, 13aR, 13bR)-5a, 5b, 8, 8, 11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2, 3, 4, 5, 6, 7, 7a, 10, 11, 11b, 12, 13, 13a, 13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid | MFCD08

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

Sonrisas canónicas	CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C(=O)O
IUPAC Name	(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
InChIKey	SLJTWDNVZKIDAU-SVAFSPIFSA-N
INCHI	1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,24+,27-,28+,29+,30-/m0/s1
Isómeros SMILES	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C(=O)O
Peso molecular	454.68
Reaxy-Rn	23801408
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23801408&ln=

Documentation

📋 Safety Data Sheet (SDS)

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

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✅ Certificate of Analysis (COA)

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📊 Datasheet

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🔬 Specification Sheet

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Lipids and lipid-like molecules
  - Clase Prenol lipids
    - Subclass Triterpenoids

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Clase	Prenol lipids
Subclass	Triterpenoids
Intermediate Tree Nodes	Not available
Direct Parent	Triterpenoids
Alternative Parents	18-hydroxysteroids Oxosteroids Cyclic ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
Molecular Framework	Aliphatic homopolycyclic compounds
Substituents	Triterpenoid - 18-oxosteroid - 18-hydroxysteroid - Hydroxysteroid - Oxosteroid - Steroid - Ketone - Cyclic ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aliphatic homopolycyclic compound
Descripción	This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
External Descriptors	Not available
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

Estructura 3D

Objetivos asociados (humanos)

TOP1 Tclin DNA topoisomerase I (7553 Activities)

Discover Target: TOP1

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

TOP2A Tclin DNA topoisomerase II alpha (6317 Activities)

Discover Target: TOP2A

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

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

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

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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

A-375 (9258 Activities)

Sensibilidad	Heat sensitive
Rotación específica [α]	43° (C=0.65,CHCl3)
Punto de ebullición (°C)	548.1°C at 760 mmHg
Punto de fusión (°C)	262.0- 266.0 °C
Peso molecular	454.700 g/mol
XLogP3	7.900
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	454.345 Da
Monoisotopic Mass	454.345 Da
Topological Polar Surface Area	54.400 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	902.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Betulonic Acid - 10mM in DMSO , CAS No.4481-62-3

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Quality documents

Literature proof

Descripción general

Specifications

Documentation

📋 Safety Data Sheet (SDS)

✅ Certificate of Analysis (COA)

📊 Datasheet

🔬 Specification Sheet

Advanced Data

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