Casticin

HCID 5315263CAS 479-91-4

기본 정보

표준 SMILES: COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1O
InChIKey: PJQLSMYMOKWUJG-UHFFFAOYSA-N
분자식: C19H18O8
평균 분자량: 374.3 g/mol
단동위원소 질량: 374.10016754

개요

Casticin is a tetramethoxyflavone that consists of quercetagetin in which the hydroxy groups at positions 3, 6, 7 and 4' have been replaced by methoxy groups. It has been isolated from Eremophila mitchellii. It has a role as an apoptosis inducer and a plant metabolite. It is a dihydroxyflavone and a tetramethoxyflavone. It is functionally related to a quercetagetin.

이름 및 식별자

우선 이름: Casticin
IUPAC: 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxychromen-4-one
영어명: CASTICIN
분자식: C19H18O8
분자량: 374.34

이름 및 동의어

CasticinVitexicarpin479-91-45-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxychromen-4-oneQuercetagetin 3,6,7,4'-tetramethyl ether3',5-Dihydroxy-3,4',6,7-tetramethoxyflavone3,6,7,4'-Tetra-O-methyl-5,3'-dihydroxyflavoneDTXSID80197326753GT729OUCHEBI:693554H-1-Benzopyran-4-one, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-RefChem:31884

이름 더 보기

CasticineCASTICIN(P)VITEXICARPIMCasticin (6CI)Casticin (25 mg)CASTICIN WITH HPLCCASTICIN USP/EP/BPCASTICIN 479-91-4

DTXCID90119817Casticin(Vitexicarpin)MFCD002104815,3'-dihydroxy-3,6,7,4'-tetramethoxyflavone5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-oneCASTICIN [USP-RS]Casticin, analytical standard5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one

데이터베이스 식별자

CAS: 479-91-4
PubChem CID: 5315263
DTXSID: DTXSID80197326
ChEMBL: CHEMBL452767
ChEBI: CHEBI:69355
UNII: 753GT729OU
Nikkaji: J94.548J

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 104 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 8
회전 가능 결합 수: 5
무거운 원자 수: 27
형식 전하: 0
복잡도: 576

실험 및 물리화학적 성질

LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]

Melting Point186 - 187 °C

Physical DescriptionSolid

물리화학적 성질

녹는점: 186 · 186-187 °C
끓는 점: 617.7 · 617.7±55.0 °C(Predicted)
밀도: 1.44 · 1.44±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 1 mg/mL, · 에탄올: 가용성 1mg/mL, 투명, 무색~연황색
물리적 상태: Solid
산도 계수 (pKa): 6.13 · 6.13±0.40(Predicted)
색상: 노란색
BRN: 1300392 · 1300392
주요 응용: 의약품(소분자)
InChI: InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
InChIKey: PJQLSMYMOKWUJG-UHFFFAOYSA-N
SMILES: C1(C2=CC=C(OC)C(O)=C2)OC2=CC(OC)=C(OC)C(O)=C2C(=O)C=1OC

안전 및 규제

안전 데이터

wgk: 3
HS 번호: 29329990
safety_code: 22-24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Cellular LocationsMembrane

응용 분야

용도Casticin is a biological compound known to induce human glioma cell death through an apoptotic mechanism and disruption of the mitotic cycle.

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

北京华美互利生物化工010-56205725 · [email protected]

成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

成都曼思特生物科技有限公司18010516991 · [email protected]

추가 설명

정의ChEBI: A tetramethoxyflavone that consists of quercetagetin in which the hydroxy groups at positions 3, 6, 7 and 4' have been replaced by methoxy groups. It has been isolated from Eremophila mitchellii.

연결된 노트

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