Lithospermic acid - analytical standard, ≥98% , CAS No.28831-65-4

CAS: 28831-65-4 Cat. No.: L115710 분자식: C₂₇H₂₂O₁₂ 분자량: 538.46

GRADE & PURITY Analytical standard, ≥98%

Synonyms

(2S,3S)-4-[(1E)-3-[(1R)-1-CARBOXY-2-(3,4-DIHYDROXYPHENYL)ETHOXY]-3-OXOPROP-1-EN-1-YL]-2-(3,4-DIHYDROXYPHENYL)-7-HYDROXY-2,3-DIHYDRO-1-BENZOFURAN-3-CARBOXYLIC ACID | SCHEMBL13284084 | (2S,3S)-4-((E)-3-((R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxoprop

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

동의어

(2S,3S)-4-[(1E)-3-[(1R)-1-CARBOXY-2-(3,4-DIHYDROXYPHENYL)ETHOXY]-3-OXOPROP-1-EN-1-YL]-2-(3,4-DIHYDROXYPHENYL)-7-HYDROXY-2,3-DIHYDRO-1-BENZOFURAN-3-CARBOXYLIC ACID | SCHEMBL13284084 | (2S,3S)-4-((E)-3-((R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxoprop

사양 및 순도

analytical standard, ≥98%

보관 조건

Store at 2-8°C,Protected from light,Argon charged

배송

Wet ice

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등급

분석 표준물질

순수함

≥98%

이름과 식별자

• Pubchem Sid: 528774535
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/528774535
• 정식 스마일: C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O
• IUPAC Name: (2S,3S)-4-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid
• InChIKey: UJZQBMQZMKFSRV-RGKBJLTCSA-N
• INCHI: 1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+/t20-,23+,24-/m1/s1
• 이성체 SMILES: C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O
• 분자량: 538.46
• Reaxy-Rn: 11246507
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11246507&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 2-arylbenzofuran flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: 2-arylbenzofuran flavonoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-arylbenzofuran flavonoids
• Alternative Parents: Coumaric acids and derivatives Phenylpropanoic acids Tricarboxylic acids and derivatives Coumarans Styrenes Catechols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Fatty acid esters Enoate esters Oxacyclic compounds Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-arylbenzofuran flavonoid - Coumaric acid or derivatives - 3-phenylpropanoic-acid - Tricarboxylic acid or derivatives - Coumaran - Catechol - Styrene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fatty acid ester - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Fatty acyl - Benzenoid - Monocyclic benzene moiety - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Ether - Carboxylic acid - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
• 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

관련 대상(인간)

CA4 Tclin Carbonic anhydrase 4 (1 Activities)

Discover Target: CA4

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

CA12 Tclin Carbonic anhydrase 12 (1 Activities)

Discover Target: CA12

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

CA7 Tclin Carbonic anhydrase 7 (1 Activities)

Discover Target: CA7

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

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

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

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

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

CA12 Tclin Carbonic anhydrase XII (6231 Activities)

Discover Target: CA12

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

HaCaT (4069 Activities)

Explore this target

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

관련 대상(비인간)

Ca7 Carbonic anhydrase VII (3 Activities)

Discover Target: Ca7

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

CA4 Carbonic anhydrase IV (1713 Activities)

Discover Target: CA4

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

작용 메커니즘

화학 및 물리적 특성

• 감도: Light sensitive
• 분자량: 538.500 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 9
• Exact Mass: 538.111 Da
• Monoisotopic Mass: 538.111 Da
• Topological Polar Surface Area: 211.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 922.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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