Cephalomannine - ≥97% , CAS No.71610-00-9

CAS: 71610-00-9 Cat. No.: C127343 Fórmula: C₄₅H₅₃NO₁₄ Peso molecular: 831.9 Número CE: 630-569-6

GRADE & PURITY ≥97%

Synonyms

Benzenepropanoic acid, alpha-hydroxy-beta-(((2E)-2-methyl-1-oxo-2-butenyl)amino)-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-meth

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Cephalomannine is an active anti-cancer agent obtained from Taxus yunnanensis and has an antineoplastic effect on tumors found in mice.
A potential antineoplastic compound

Specifications

Sinónimos

Benzenepropanoic acid, alpha-hydroxy-beta-(((2E)-2-methyl-1-oxo-2-butenyl)amino)-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-meth

Especificações e pureza

≥97%

Mecanismos bioquímicos e fisiológicos

Cephalomannine, isolated from Taxus yunnanensis, has shown some antineoplastic effects on tumors in mice

Condições de armazenamento de armazenamento

Protected from light,Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥97%

Nomes e identificadores

Pubchem Sid

504764162

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504764162

Sorrisos canónicos

CC=C(C)C(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)O)(C(=O)C(C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O

IUPAC Name

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

InChIKey

DBXFAPJCZABTDR-WBYYIXQISA-N

INCHI

1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1

SMILES isoméricas

C/C=C(\C)/C(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O

WGK Alemanha

3

Peso molecular

831.9

Reaxy-Rn

25329952

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25329952&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Diterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Taxanes and derivatives
• Alternative Parents: Tetracarboxylic acids and derivatives Beta amino acids and derivatives Benzoic acid esters Benzoyl derivatives Alpha-acyloxy ketones Fatty acid esters Monosaccharides N-acyl amines Tertiary alcohols Secondary carboxylic acid amides Secondary alcohols Oxetanes Carboxylic acid esters Cyclic alcohols and derivatives Ketones Dialkyl ethers Oxacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Taxane diterpenoid - Tetracarboxylic acid or derivatives - Beta amino acid or derivatives - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Alpha-acyloxy ketone - Fatty acid ester - Monocyclic benzene moiety - Monosaccharide - Fatty acyl - N-acyl-amine - Benzenoid - Tertiary alcohol - Cyclic alcohol - Oxetane - Secondary alcohol - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Ketone - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Dialkyl ether - Ether - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] propellane ring system.
• External Descriptors: Not available

Data sources

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

Alvos associados (humanos)

BGC-823 (3035 Activities)

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HCT-8 (3484 Activities)

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MCF7 (126967 Activities)

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SW480 (6023 Activities)

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A549 (127892 Activities)

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Bel-7402 (4577 Activities)

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HepG2 (196354 Activities)

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A2780 (11979 Activities)

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IGROV-1 (47897 Activities)

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KB (17409 Activities)

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Alvos associados (não humanos)

Artemia (698 Activities)

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P388 (20296 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMSO >100 mg/ml Ethanol 150 mg/ml
• Sensibilidade: Light sensitive
• Peso molecular: 831.900 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 14
• Exact Mass: 831.347 Da
• Monoisotopic Mass: 831.347 Da
• Topological Polar Surface Area: 221.000 Ų
• Heavy Atom Count: 60
• Formal Charge: 0
• Complexity: 1790.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 71610-00-9, the molecular formula is C45H53NO14, and the molecular weight is 831.9 g/mol. InChIKey DBXFAPJCZABTDR-WBYYIXQISA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.