Plantainoside D - ≥98% , CAS No.147331-98-4

CAS: 147331-98-4 Cat. No.: P648911 분자식: C₂₉H₃₆O₁₆ 분자량: 640.59 PubChem CID: 9986606

GRADE & PURITY ≥98%

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

Plantainoside D shows ACE inhibitory activity with IC 50 2.17 mM And plantainoside D is a promising IKK-β inhibitor .

Form:Solid

IC50& Target:IKK-β

Specifications

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

Plantainoside D shows ACE inhibitory activity with IC 50 2.17 mM. And plantainoside D is a promising IKK-β inhibitor.

보관 조건

Protected from light,Store at -80°C

배송

Dry ice packs + Cold packs

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작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

정식 스마일

C1=CC(=C(C=C1CCOC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O

IUPAC Name

[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

InChIKey

CBZYUWGJNYOKHT-ZKDZFUIGSA-N

INCHI

1S/C29H36O16/c30-11-19-22(36)24(38)25(39)29(43-19)45-27-23(37)20(12-42-21(35)6-3-13-1-4-15(31)17(33)9-13)44-28(26(27)40)41-8-7-14-2-5-16(32)18(34)10-14/h1-6,9-10,19-20,22-34,36-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23-,24+,25-,26-,27+,28-,29+/m1/s1

이성체 SMILES

C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O

PubChem CID

9986606

MeSH 용어

plantainoside D

분자량

640.59

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumaric acids and derivatives
• Alternative Parents: Cinnamic acid esters O-glycosyl compounds Disaccharides Tyrosols and derivatives Styrenes Catechols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Fatty acid esters Oxanes Enoate esters Secondary alcohols Polyols Acetals Oxacyclic compounds Monocarboxylic acids and derivatives Primary alcohols Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Coumaric acid or derivatives - Cinnamic acid ester - Disaccharide - Glycosyl compound - O-glycosyl compound - Tyrosol derivative - Catechol - Styrene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Phenol - Monocyclic benzene moiety - Fatty acyl - Oxane - Benzenoid - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Secondary alcohol - Carboxylic acid ester - Polyol - Acetal - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Oxacycle - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Primary alcohol - Alcohol - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
• 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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 640.600 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 12
• Exact Mass: 640.2 Da
• Monoisotopic Mass: 640.2 Da
• Topological Polar Surface Area: 266.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 953.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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