Caudatin - ≥99% , CAS No.38395-02-7

CAS: 38395-02-7 Cat. No.: C412877 분자식: C₂₈H₄₂O₇ 분자량: 490.63

GRADE & PURITY ≥99%

Synonyms

CauldatinPregn-​5-​en-​20-​one,12-​[[(2E)​-​3,​4-​dimethyl-​1-​oxo-​2-​pentenyl]​oxy]​-​3,​8,​14,​17-​tetrahydroxy-​,(3β,​12β,​14β,​17α)​-

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

Caudatin (Cauldatin), one species of C‑21 steroidal from Cynanchum auriculatum (C. auriculatum), effectively inhibits human glioma growth in vitro and in vivo through triggering cell cycle arrest andapoptosis.

Specifications

동의어

CauldatinPregn-​5-​en-​20-​one,12-​[[(2E)​-​3,​4-​dimethyl-​1-​oxo-​2-​pentenyl]​oxy]​-​3,​8,​14,​17-​tetrahydroxy-​,(3β,​12β,​14β,​17α)​-

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

Caudatin (Cauldatin), one species of C‑21 steroidal from Cynanchum auriculatum (C. auriculatum), effectively inhibits human glioma growth in vitro and in vivo through triggering cell cycle arrest and apoptosis.

보관 조건

Protected from light,Store at -20°C

배송

Ice chest + Ice pads

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

순수함

≥99%

제품 특성

• ALogP: 2.46
• hba_count: 3
• HBD 수: 1
• 회전 가능한 결합: 5

이름과 식별자

• Pubchem Sid: 504772308
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772308
• 정식 스마일: CC(C)C(=CC(=O)OC1CC2C3(CCC(CC3=CCC2(C4(C1(C(CC4)(C(=O)C)O)C)O)O)O)C)C
• IUPAC Name: [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
• InChIKey: VWLXIXALPNYWFH-UBHIOMQOSA-N
• INCHI: 1S/C28H42O7/c1-16(2)17(3)13-23(31)35-22-15-21-24(5)9-8-20(30)14-19(24)7-10-27(21,33)28(34)12-11-26(32,18(4)29)25(22,28)6/h7,13,16,20-22,30,32-34H,8-12,14-15H2,1-6H3/b17-13+/t20-,21+,22+,24-,25+,26-,27-,28+/m0/s1
• 이성체 SMILES: CC(C)/C(=C/C(=O)O[C@@H]1C[C@@H]2[C@]3(CC[C@@H](CC3=CC[C@]2([C@@]4([C@]1([C@](CC4)(C(=O)C)O)C)O)O)O)C)/C
• 분자량: 490.63
• Reaxy-Rn: 38624018
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38624018&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Steroids and steroid derivatives
      • Subclass Pregnane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Steroids and steroid derivatives
• Subclass: Pregnane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Gluco/mineralocorticoids, progestogins and derivatives
• Alternative Parents: Steroid esters 20-oxosteroids 3-beta-hydroxysteroids 3-beta-hydroxy delta-5-steroids 17-hydroxysteroids 14-hydroxysteroids Delta-5-steroids Tertiary alcohols Enoate esters Alpha-hydroxy ketones Secondary alcohols Cyclic alcohols and derivatives Polyols Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - Steroid ester - 20-oxosteroid - 17-hydroxysteroid - 3-beta-hydroxysteroid - 3-beta-hydroxy-delta-5-steroid - Oxosteroid - Hydroxysteroid - 14-hydroxysteroid - 3-hydroxysteroid - 3-hydroxy-delta-5-steroid - Delta-5-steroid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tertiary alcohol - Cyclic alcohol - Alpha-hydroxy ketone - Secondary alcohol - Ketone - Carboxylic acid ester - Polyol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic homopolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
• 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

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 100 mg/mL (203.81 mM)
• 감도: Light sensitive
• DMSO(mg/mL) 최대 용해도: 100
• DMSO(mM) 최대 용해도: 203.81957890875
• 물(mg/mL) 최대 용해도: -1
• 분자량: 490.600 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 490.293 Da
• Monoisotopic Mass: 490.293 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 984.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥99% 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 38395-02-7, the molecular formula is C28H42O7, and the molecular weight is 490.63 g/mol. InChIKey VWLXIXALPNYWFH-UBHIOMQOSA-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.