Jervine (11-Ketocyclopamine) is a Hedgehog signaling (IC50=500-700 nM) inhibitor that inhibits the sonic hedgehog (shh) pathway by interacting with smoothened.

사양

동의어

사양 및 순도

10mM in DMSO

생화학 및 생리적 메커니즘

Smoothened inhibitor (IC 50 = 500-700 nM). Steroidal alkaloid. Prevents hedgehog signaling and therefore Gli1 transcription.

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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이름과 식별자

Pubchem Sid

528775571

정식 스마일

CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)O)C)NC1

IUPAC Name

(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one

InChIKey

CLEXYFLHGFJONT-DNMILWOZSA-N

INCHI

1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1

이성체 SMILES

C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O)C)NC1

WGK 독일

RTECS

WG9700000

분자량

425.6

Reaxy-Rn

587199

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=587199&ln=

문서

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<<<<<<< HEAD SDS 다운로드 → ======= SDS 다운로드 → >>>>>>> release248-p3

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고급 데이터

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Lipids and lipid-like molecules
  - 분류 Steroids and steroid derivatives
    - Subclass Steroidal alkaloids

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
분류	Steroids and steroid derivatives
Subclass	Steroidal alkaloids
Intermediate Tree Nodes	Not available
Direct Parent	Jerveratrum-type alkaloids
Alternative Parents	Azasteroids and derivatives Alkaloids and derivatives Piperidines Tetrahydrofurans Secondary alcohols Ketones Cyclic alcohols and derivatives Oxacyclic compounds Dialkylamines Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aliphatic heteropolycyclic compounds
Substituents	Jerveratrum-type alkaloid - Azasteroid - Alkaloid or derivatives - Piperidine - Cyclic alcohol - Tetrahydrofuran - Ketone - Secondary alcohol - Dialkyl ether - Secondary aliphatic amine - Ether - Oxacycle - Secondary amine - Azacycle - Organoheterocyclic compound - Organic oxide - Organopnictogen compound - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Alcohol - Aliphatic heteropolycyclic compound
설명	This compound belongs to the class of organic compounds known as jerveratrum-type alkaloids. These are steroidal alkaloids with a structure that is based on the jervane ring system. Jerveratrum alkaloids have alkamines with 1-3 oxygen atoms, and occur as such or as monoglycosides.
External Descriptors	Steroidal alkaloids
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

3D 구조

관련 대상(인간)

SHH Tchem Sonic hedgehog protein (1 Activities)

Discover Target: SHH

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

EBP Tchem 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (102 Activities)

Discover Target: EBP

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

A498 (42825 Activities)

감도	Heat sensitive
녹는점(°C)	246 °C
분자량	425.600 g/mol
XLogP3	2.900
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	425.293 Da
Monoisotopic Mass	425.293 Da
Topological Polar Surface Area	58.600 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	876.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
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

Jervine - 10mM in DMSO , CAS No.469-59-0

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품질 문서

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개요

사양

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