CAS 94344-54-4 Sappanchalcone (HCID 5319493)

기본 정보

CAS: 94344-54-4
표준 SMILES: COc1cc(O)ccc1C(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: JVGNTXGHBHMJDO-QHHAFSJGSA-N
분자식: C16H14O5
평균 분자량: 286.28 g/mol
단동위원소 질량: 286.08412355

개요

Sappanchalcone is a member of the class of chalcones that consists of trans-chalcone substituted by hydroxy groups at positions 3, 4 and 4' and a methoxy group at position 2'. Isolated from Caesalpinia sappan, it exhibits neuroprotective and cytoprotective activity. It has a role as an antioxidant, a metabolite, an anti-allergic agent and an anti-inflammatory agent. It is a member of chalcones, a monomethoxybenzene and a member of catechols. It is functionally related to a trans-chalcone.

이름 및 식별자

우선 이름: Sappanchalcone
IUPAC: (E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
현지명: 사판카르코네
영어명: sappanchalcone
분자식: C16H14O5
분자량: 286.27936

이름 및 동의어

Sappanchalcone94344-54-4(E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-oneCHEBI:66172DTXSID501317382RefChem:181266DTXCID001747198(2E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one3-(3,4-Dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one(E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxy-phenyl)prop-2-en-1-one2-Propen-1-one,3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)-, (2E)-CHEMBL476986

이름 더 보기

사판카르코네Nonchalance(2E)-3-(3,4-Dihydroxyphenyl)-1-(4-hydroxy-2-Methoxyphenyl)-2-propen-1-one2-Propen-1-one, 3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)-, (2E)-

orb1684239SCHEMBL2835459SCHEMBL29596401SCHEMBL31435199BDBM50607853LMPK12120114MFCD20274974TN2180

데이터베이스 식별자

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 87 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 5
회전 가능 결합 수: 4
무거운 원자 수: 21
형식 전하: 0
복잡도: 381

실험 및 물리화학적 성질

LipidsPolyketides [PK] -> Flavonoids [PK12] -> Chalcones and dihydrochalcones [PK1212]

물리화학적 성질

녹는점: 175 °C · >175°C (dec.)
끓는 점: 581.7 · 581.7±50.0 °C(Predicted)
밀도: 1.369 · 1.369±0.06 g/cm3(Predicted)
저장 조건: Refrigerator
용해도: 아세톤(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 7.49 · 7.49±0.20(Predicted)
색상: 노란색에서 진한 주황색까지
LogP: 2.51 · 2.510 (est)

화학적 성질

Yellow Solid

화학 및 산업

응용 분야

용도Anti-inflammatory agent.

공급사76 곳

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