Acetylshikonin

HCID 479501CAS 24502-78-1

기본 정보

표준 SMILES: CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: WNFXUXZJJKTDOZ-OAHLLOKOSA-N
분자식: C18H18O6
평균 분자량: 330.3 g/mol
단동위원소 질량: 330.1103383

개요

(R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl acetate has been reported in Echium italicum, Onosma paniculata, and other organisms with data available.

이름 및 식별자

우선 이름: Acetylshikonin
IUPAC: [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate
영어명: ACETYLSHIKONIN
분자식: C18H18O6
분자량: 330.33

이름 및 동의어

Acetylshikonin24502-78-1DTXSID901317360[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetateNSC-110199((1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl) acetateRefChem:915005DTXCID101747177(1R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-4-methyl-3-penten-1-yl acetate(1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl) acetate1,4-Naphthalenedione, 2-(1-(acetyloxy)-4-methyl-3-pentenyl)-5,8-dihydroxy-, (R)-1,4-Naphthoquinone, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-, 2-acetate, (+)-

이름 더 보기

O-AcetylshikoninNsc110199Shikonin acetateShikonin, acetyl(R)-acetyl shikoninAcetylshikonin(natural)Acetylshikonin, 10 mM in DMSO3-pentenyl]-5,8-dihydroxy-,(R)-Racemic Acetyl Shikonin Labeled d7

ST04094S3XMFCD00143538(1R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl acetate2-[(1R)-1-(Acetyloxy)-4-methyl-3-pentenyl]-5,8-dihydroxy-1,4-naphthalenedione; (R)-2-[1-(Acetyloxy)-4-methyl-3-pentenyl]-5,8-dihydroxy-1,4-naphthalenedione; (+)-Acetate 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone; 2-[(1R)-1-(Acetyloxy)-4-methyl-3-penten-1-yl]-5,8-dihydroxy-1,4-naphthalenedione; NSC 110199;SCHEMBL219826orb1301243SCHEMBL29440557HY-N2181

데이터베이스 식별자

CAS: 24502-78-1
PubChem CID: 479501
DTXSID: DTXSID901317360
ChEMBL: CHEMBL403516
Nikkaji: J61.696F

물성

구조 계산 물성

XLogP: 3.5
극성 표면적: 101 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 6
회전 가능 결합 수: 5
무거운 원자 수: 24
형식 전하: 0
복잡도: 599

물리화학적 성질

녹는점: 86 °C · 86°C
끓는 점: 553.2 · 553.2±50.0 °C(Predicted)
밀도: 1.326 · 1.326±0.06 g/cm3(Predicted)
저장 조건: 4 °C, · 4°C, protect from light
용해도: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
물리적 상태: 가루
산도 계수 (pKa): 7.12 · 7.12±0.20(Predicted)
색상: Brown to khaki
안정성: 흡습성
LogP: 2.7 · 2.700 (est)

화학적 성질

Acetylshikonin is a biologically active compound with anti-cancer and anti-inflammatory activity, which is isolated from the roots of Lithospermum erythrorhizoma.

안전 및 규제

안전 데이터

독성: mouse,LD50,intraperitoneal,41mg/kg (41mg/kg),BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)BEHAVIORAL: ATAXIA,Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 73, Pg. 193, 1977.
risk_code: 36/37/38
safety_code: 26-36/37/39

화학 및 산업

공급사50 곳

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]

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

南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

成都埃法生物科技有限公司028-028-85142057 19983342022 · [email protected]

연결된 노트

불러오는 중…