Alantolactone is a sesquiterpene lactone disrupts the Cripto-1/ActRII complexes, resulting in an induction of activin/SMAD3 signaling. Alantolactone inhibits proliferation in cancer cells with no affect on normal cells

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사양 및 순도

10mM in DMSO

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Protected from light,Store at -80°C

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이름과 식별자

Pubchem Sid

528771131

정식 스마일

CC1CCCC2(C1=CC3C(C2)OC(=O)C3=C)C

IUPAC Name

(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one

InChIKey

PXOYOCNNSUAQNS-AGNJHWRGSA-N

INCHI

1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1

이성체 SMILES

C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C

WGK 독일

분자량

232.32

Reaxy-Rn

102198

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=102198&ln=

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고급 데이터

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Lipids and lipid-like molecules
  - 분류 Prenol lipids
    - Subclass Terpene lactones
      - Level5 Sesquiterpene lactones
        Level6 Eudesmanolides, secoeudesmanolides, and derivatives

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
분류	Prenol lipids
Subclass	Terpene lactones
Intermediate Tree Nodes	Sesquiterpene lactones
Direct Parent	Eudesmanolides, secoeudesmanolides, and derivatives
Alternative Parents	Sesquiterpenoids Naphthofurans Gamma butyrolactones Tetrahydrofurans Enoate esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic heteropolycyclic compounds
Substituents	Eudesmanolide - Sesquiterpenoid - Naphthofuran - Gamma butyrolactone - Tetrahydrofuran - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
설명	This compound belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton.
External Descriptors	Eudesmane sesquiterpenoids
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)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)

Discover Target: PARP1

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

A498 (42825 Activities)

감도	light sensitive
분자량	232.320 g/mol
XLogP3	3.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	232.146 Da
Monoisotopic Mass	232.146 Da
Topological Polar Surface Area	26.300 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	421.000
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	1

Alantolactone - 10mM in DMSO , CAS No.546-43-0

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