4-콜레스텐-3-원 - ≥98% , CAS No.601-57-0

CAS: 601-57-0 Cat. No.: C130210 분자식: C₂₇H₄₄O 분자량: 384.638 Beilstein Registry Number: 2224119 EC 번호: 210-005-1

등급 & 순도 ≥98%

Synonyms

D94645 | LMST01010015 | methyl 5-methyl-2H-pyrazole-3-carboxylate | NSC-122418 | 4-cholestene-3-one | Z2375482233 | AS-56879 | 3-Keto-4-cholestene | 4-cholesten-3-on | 3-Oxo-4-cholestene | C-5800 | (17b)-17-Octylandrost-4-en-3-one | 5'-(2,4,6-Triphenylpyr

Storage

20°C에서 보관

Shipped In

아이스 박스 + 아이스 패드

개요

콜레스테논은 막 콜레스테롤을 대체하고 막 유동성을 높이는 콜레스테롤 대사 산물이자 유사체입니다.

4-콜레스텐-3-원은 단백질체학 연구의 키랄 빌딩 블록으로 사용됩니다. 콜레스테롤의 장내 대사 산물이며 동물에서 항비만 효과를 나타냅니다.

사양

동의어

D94645 | LMST01010015 | methyl 5-methyl-2H-pyrazole-3-carboxylate | NSC-122418 | 4-cholestene-3-one | Z2375482233 | AS-56879 | 3-Keto-4-cholestene | 4-cholesten-3-on | 3-Oxo-4-cholestene | C-5800 | (17b)-17-Octylandrost-4-en-3-one | 5'-(2,4,6-Triphenylpyr

사양 및 순도

≥98%

보관 조건

20°C에서 보관

배송

아이스 박스 + 아이스 패드

순수함

≥98%

이름과 식별자

Pubchem Sid

504756062

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504756062

정식 스마일

CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

IUPAC Name

(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

InChIKey

NYOXRYYXRWJDKP-GYKMGIIDSA-N

INCHI

1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1

이성체 SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

WGK 독일

3

RTECS

FZ7700000

분자량

384.638

Beilstein

2224119

Reaxy-Rn

1916178

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1916178&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Steroids and steroid derivatives
• Subclass: Cholestane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cholesterols and derivatives
• Alternative Parents: 3-oxo delta-4-steroids Delta-4-steroids Cyclohexenones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Cholesterol-skeleton - Oxosteroid - 3-oxosteroid - 3-oxo-delta-4-steroid - Delta-4-steroid - Cyclohexenone - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as cholesterols and derivatives. These are compounds containing a 3-hydroxylated cholestane core.
• External Descriptors: Cholesterol and 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

관련 대상(인간)

DU-145 (51482 Activities)

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MDA-MB-468 (9477 Activities)

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PC-3 (62116 Activities)

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HCT-116 (91556 Activities)

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MDA-MB-231 (73002 Activities)

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DU-4475 (193 Activities)

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관련 대상(비인간)

Mus musculus (284745 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

cyp125 Putative cytochrome P450 125 (56 Activities)

Discover Target: cyp125

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Slightly soluble in water.
• 녹는점(°C): 79-81℃
• 분자량: 384.600 g/mol
• XLogP3: 8.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 384.339 Da
• Monoisotopic Mass: 384.339 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 630.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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