Actein - Moligand™,≥98% , CAS No.18642-44-9

CAS: 18642-44-9 Cat. No.: A350893 Summenformel: C₃₇H₅₆O₁₁ Molekulargewicht: 676.83

GRADE & PURITY Moligand™, ≥98%

Synonyms

[(1S,1'R,2S,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Übersicht

Actein, a triterpene glycoside, shows an inhibitory effect on cancer cells, which is isolated from the rhizomes of Cimicifuga foetida. Actein suppresses cell proliferation, induces autophagy and apoptosis through promoting ROS/JNK activation, and blunting AKT pathway in bladder cancer. Actein has little toxicity in vivo

Specifications

Synonyme

[(1S,1'R,2S,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-

Spezifikationen & Reinheit

Moligand™,≥98%

Storage

Store at 2-8°C,Protected from light

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

ACTIVATOR

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C
• IUPAC Name: [(1S,1'R,2S,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
• InChIKey: NEWMWGLPJQHSSQ-PSDKAYTQSA-N
• INCHI: 1S/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17-,19-,20+,21+,22+,23+,24-,25+,26+,27-,28+,29-,30+,32+,33-,34+,35-,36+,37-/m1/s1
• Isomere SMILES: C[C@@H]1C[C@@]2([C@H]3[C@](O3)([C@H](O2)O)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC[C@H]7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C
• Molekulargewicht: 676.83

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Steroids and steroid derivatives
      • Subclass Cycloartanols and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Steroids and steroid derivatives
• Subclass: Cycloartanols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Cycloartanols and derivatives
• Alternative Parents: Triterpenoids Steroid esters O-glycosyl compounds Ketals 1,4-dioxanes Monosaccharides Oxanes Tetrahydrofurans Secondary alcohols Hemiacetals Carboxylic acid esters Monocarboxylic acids and derivatives Epoxides Dialkyl ethers Oxacyclic compounds Polyols Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Cycloartanol-skeleton - 9b,19-cyclo-lanostane-skeleton - Cycloartane-skeleton - Triterpenoid - Steroid ester - Glycosyl compound - O-glycosyl compound - Ketal - Monosaccharide - Oxane - Para-dioxane - Tetrahydrofuran - Secondary alcohol - Carboxylic acid ester - Hemiacetal - Acetal - Polyol - Carboxylic acid derivative - Organoheterocyclic compound - Dialkyl ether - Oxirane - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organic oxide - Carbonyl group - Alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.
• External Descriptors: triterpenoid

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

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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

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CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

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GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

Discover Target: GBA1

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NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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MCF7 (126967 Activities)

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Lymphoblastoid cell (5959 Activities)

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HeLa (62764 Activities)

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MDA-MB-231 (73002 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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HCC1806 (544 Activities)

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Cruzipain (33337 Activities)

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Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in water (partly miscible).
• Brechungsindex: n20D1.61
• Schmelzpunkt (°C): 246.1-250° C
• Molekulargewicht: 676.800 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 4
• Exact Mass: 676.382 Da
• Monoisotopic Mass: 676.382 Da
• Topological Polar Surface Area: 157.000 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 1390.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 19
• 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