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

仕様

同義語

仕様と純度

10mM in DMSO

生化学的・生理学的メカニズム

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

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

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名前と識別子

パブケム・シド

528775571

カノニカル・スマイル

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

異性体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ドイツ

RTECS

WG9700000

分子量

425.6

Reaxy-Rn

587199

Reaxys-RN_link_address

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

ドキュメント

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詳細データ

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
分類	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
説明	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

3 D構造

関連ターゲット（人間）

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)

感度	Heat sensitive
融点（°C）	246 °C
分子量	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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概要

仕様

ドキュメント

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