Cyasterone - 10mM in DMSO , CAS No.17086-76-9

CAS: 17086-76-9 Cat. No.: C422107 分子式: C₂₉H₄₄O₈ 分子量: 520.65 EC番号: 683-195-0 PubChem CID: 119444

GRADE & PURITY 10mM in DMSO

Synonyms

5-beta-Stigmast-7-en-26-oic acid, 2-beta,3-beta,14,20,22,28-hexahydroxy-6-oxo-, gamma-lactone, (22R,24S,25S,28R)- | 5beta-Stigmast-7-en-26-oic acid, 2beta,3beta,14,20,22,28-hexahydroxy-6-oxo-, gamma-lactone, (22R,24S,25S,28R)- | HY-N0211 | CHEBI:29012 | (

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

Information

Cyasterone is the main phytoecdysteroid component found inCyathula capitata. It is a natural EGFR inhibitor and maybe a promising anti-cancer agent.

Targets

EGFR

Specifications

同義語

5-beta-Stigmast-7-en-26-oic acid, 2-beta,3-beta,14,20,22,28-hexahydroxy-6-oxo-, gamma-lactone, (22R,24S,25S,28R)- | 5beta-Stigmast-7-en-26-oic acid, 2beta,3beta,14,20,22,28-hexahydroxy-6-oxo-, gamma-lactone, (22R,24S,25S,28R)- | HY-N0211 | CHEBI:29012 | (

仕様と純度

10mM in DMSO

生化学的・生理学的メカニズム

Cyasterone is the main phytoecdysteroid component found in Cyathula capitata. It is a natural EGFR inhibitor and maybe a promising anti-cancer agent.

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

名前と識別子

パブケム・シド

528770296

カノニカル・スマイル

CC1C(C(OC1=O)C)CC(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)O

IUPAC Name

(3S,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one

InChIKey

NEFYSBQJYCICOG-YSEUJXISSA-N

INCHI

1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1

異性体SMILES

C[C@H]1[C@@H]([C@H](OC1=O)C)C[C@H]([C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)O

RTECS

WJ2510000

PubChem CID

119444

分子量

520.65

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Cholesterols and derivatives Pentahydroxy bile acids, alcohols and derivatives Ecdysteroids Steroid lactones 3-beta-hydroxysteroids 3-hydroxy delta-7-steroids 6-oxosteroids 14-hydroxysteroids Delta-7-steroids Cyclohexenones Gamma butyrolactones Tetrahydrofurans Tertiary alcohols Secondary alcohols Carboxylic acid esters Cyclic alcohols and derivatives Polyols Monocarboxylic acids and derivatives Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpenoid - Pentahydroxy bile acid, alcohol, or derivatives - Cholesterol-skeleton - Cholestane-skeleton - Ecdysteroid - Hydroxy bile acid, alcohol, or derivatives - Steroid lactone - Bile acid, alcohol, or derivatives - 22-hydroxysteroid - 20-hydroxysteroid - 3-beta-hydroxysteroid - 6-oxosteroid - 2-hydroxysteroid - 14-hydroxysteroid - 3-hydroxysteroid - Hydroxysteroid - Oxosteroid - 3-hydroxy-delta-7-steroid - Delta-7-steroid - Steroid - Cyclohexenone - Gamma butyrolactone - Tertiary alcohol - Tetrahydrofuran - Cyclic alcohol - Lactone - Ketone - Secondary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Polyol - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Alcohol - Organooxygen compound - Aliphatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
• External Descriptors: Stigmasterols and C24-ethyl derivatives

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

関連ターゲット（非人間）

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作用メカニズム

化学的性質と物理的性質

• 分子量: 520.700 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 520.304 Da
• Monoisotopic Mass: 520.304 Da
• Topological Polar Surface Area: 145.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 1010.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 13
• 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