Bakuchiol is an antioxidant inhibitor of protein tyrosine phosphatase 1B (PTP1B). It also acts as an inhibitor of mitochondrial lipid peroxidation and inducible nitric oxide synthase (iNOS; NOS II) expression. Bakuchiol is also a DNA polymerase inhibitor which shows antimicrobial and cytotoxic activity.
A PTP1B and DNA polymerase inhibitor.

사양

동의어

사양 및 순도

10mM in DMSO

생화학 및 생리적 메커니즘

Resveratrol analog . Various pharmacological activities. Anticancer, apoptotic, anti-inflammatory, antioxidant and antibacterial activity in vitro .

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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이름과 식별자

Pubchem Sid

528775660

정식 스마일

CC(=CCCC(C)(C=C)C=CC1=CC=C(C=C1)O)C

IUPAC Name

4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol

InChIKey

LFYJSSARVMHQJB-QIXNEVBVSA-N

INCHI

1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1

이성체 SMILES

CC(=CCC[C@@](C)(C=C)/C=C/C1=CC=C(C=C1)O)C

WGK 독일

분자량

256.38

Beilstein

3611720

Reaxy-Rn

15028537

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15028537&ln=

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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 Prenol lipids
    - Subclass Monoterpenoids

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
분류	Prenol lipids
Subclass	Monoterpenoids
Intermediate Tree Nodes	Not available
Direct Parent	Aromatic monoterpenoids
Alternative Parents	Monocyclic monoterpenoids Styrenes 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Monocyclic monoterpenoid - Aromatic monoterpenoid - Styrene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
설명	This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
External Descriptors	Not available
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)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

A498 (42825 Activities)

감도	Air sensitive
발화점(°F)	177℃
발화점(°C)	177℃
끓는점(°C)	391℃
분자량	256.399 g/mol
XLogP3	6.100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	6
Exact Mass	256.183 Da
Monoisotopic Mass	256.183 Da
Topological Polar Surface Area	20.200 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	328.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	1
Covalently-Bonded Unit Count	1

Bakuchiol - 10mM in DMSO , CAS No.10309-37-2

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