α-Amyrin - ≥98% , CAS No.638-95-9

CAS: 638-95-9 Cat. No.: A664676 Molecular Weight: 426.73 EC Number: 211-352-1

GRADE & PURITY ≥98%

Synonyms

alpha-Amyrin | Viminalol | alpha-Amyrenol

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Alpha-Amyrin (alpha-Amyrine) is an inhibitor of trypsin and chymotrypsin with antineoplastic effects. alpha-Amyrin can be used in studies about acting as a hepatomodulatory.

Specifications

Synonyms

alpha-Amyrin | Viminalol | alpha-Amyrenol

Specifications & Purity

≥98%

Storage

Protected from light, 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

≥98%

Names and Identifiers

• Canonical Smiles: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C
• IUPAC Name: (3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
• InChIKey: FSLPMRQHCOLESF-SFMCKYFRSA-N
• INCHI: 1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1
• Isomeric SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C
• Alternate CAS: 638-95-9
• MeSH Entry Terms: alpha-amyrenol;alpha-amyrin;amyrin, (3alpha)-isomer;viminalol
• Molecular Weight: 426.73

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Secondary alcohols Cyclic alcohols and derivatives Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
• External Descriptors: Pachysanane triterpenoids

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

Associated Targets(Human)

ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

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TOP1 Tclin DNA topoisomerase I (7553 Activities)

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TOP2A Tclin DNA topoisomerase II alpha (6317 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

Discover Target: PTGS1

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

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

Discover Target: ALOX15B

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NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

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HL-60 (67320 Activities)

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HT-29 (80576 Activities)

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MCF7 (126967 Activities)

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PANC-1 (6144 Activities)

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PC-3 (62116 Activities)

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WI-38 VA13 (346 Activities)

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A549 (127892 Activities)

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HepG2 (196354 Activities)

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A2780 (11979 Activities)

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KB (17409 Activities)

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Lu1 (576 Activities)

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GPBAR1 Tchem G-protein coupled bile acid receptor 1 (1723 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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YWHAE Tbio 14-3-3 protein epsilon (6 Activities)

Discover Target: YWHAE

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Associated Targets(non-human)

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

Discover Target: Ptpn1

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Escherichia coli (133304 Activities)

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Trypanosoma brucei brucei (13300 Activities)

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Trichomonas vaginalis (2376 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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B16 (5829 Activities)

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J774 (3120 Activities)

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norA Quinolone resistance protein norA (2171 Activities)

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Phytophthora cactorum (113 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: light sensitive
• Melt Point(°C): 186℃
• Molecular Weight: 426.700 g/mol
• XLogP3: 9.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 426.386 Da
• Monoisotopic Mass: 426.386 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 779.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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