Estropipate - 10mM in DMSO , Estrogen receptor alpha agonist, CAS No.7280-37-7, Estrogen receptor alpha agonist

CAS: 7280-37-7 Cat. No.: E425689 분자식: C₂₂H₃₂N₂O₅S 분자량: 436.56 EC 번호: 230-696-3 PubChem CID: 5284555

등급 & 순도 10mM in DMSO

Synonyms

piperazine (8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl sulfate | DTXSID3023005 | Piperazine, compound with 3-(Sulfooxy)estra-1,3,5(10)-trien-17-one(1:1) | Tox21_113350 | Ogen | SCHEMBL21577 | CCG-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

사양

동의어

piperazine (8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl sulfate | DTXSID3023005 | Piperazine, compound with 3-(Sulfooxy)estra-1,3,5(10)-trien-17-one(1:1) | Tox21_113350 | Ogen | SCHEMBL21577 | CCG-

사양 및 순도

10mM in DMSO

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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작업 유형

AGONIST

작동 메커니즘

Estrogen receptor alpha agonist

이름과 식별자

Pubchem Sid

528776374

정식 스마일

CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O.C1CNCCN1

IUPAC Name

[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;piperazine

InChIKey

HZEQBCVBILBTEP-ZFINNJDLSA-N

INCHI

1S/C18H22O5S.C4H10N2/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;1-2-6-4-3-5-1/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);5-6H,1-4H2/t14-,15-,16+,18+;/m1./s1

이성체 SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O.C1CNCCN1

WGK 독일

3

RTECS

KG7785000

PubChem CID

5284555

분자량

436.56

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Steroids and steroid derivatives
• Subclass: Sulfated steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfated steroids
• Alternative Parents: Estrane steroids 17-oxosteroids Phenanthrenes and derivatives Tetralins Arylsulfates Sulfuric acid monoesters Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Sulfated steroid skeleton - Estrane-skeleton - 17-oxosteroid - Oxosteroid - Phenanthrene - Arylsulfate - Tetralin - Benzenoid - Sulfuric acid ester - Sulfuric acid monoester - Sulfate-ester - Organic sulfuric acid or derivatives - Ketone - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton.
• 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

관련 대상(인간)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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Homo sapiens (32628 Activities)

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BXPC-3 (2997 Activities)

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PANC-1 (6144 Activities)

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

MIA PaCa-2 (5949 Activities)

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ASPC1 (1310 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)

Discover Target: RAPGEF3

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관련 대상(비인간)

fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

Discover Target: fba

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 436.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 436.203 Da
• Monoisotopic Mass: 436.203 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 650.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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: 2

XLogP3