기본 정보
- CAS
20320-81-4- 표준 SMILES
CC(C)(O)[C@@H]1Cc2cc3ccc(=O)oc3c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O1- InChIKey
JWWFVRMFYKPZNE-VVIWCBLHSA-N- 분자식
- C20H24O10
- 평균 분자량
- 424.4 g/mol
- 단동위원소 질량
- 424.13694696
개요
Rutarin is a monosaccharide derivative that is beta-D-glucopyranose in which the hydroxy group at position 1 is substituted by a [(2S)-2-(2-hydroxypropan-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-9-yl]oxy group. It is a natural product found in several plant species including Ruta graveolens and Citropsis articulata. It has a role as an antibacterial agent, an antiplasmodial drug and a plant metabolite. It is a beta-D-glucoside, a member of psoralens and a monosaccharide derivative.
이름 및 식별자
- 우선 이름
- Rutarin
- IUPAC
- (2S)-2-(2-hydroxypropan-2-yl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one
- 현지명
- 루타린
- 영어명
- RUTARIN
- 분자식
- C20H24O10
- 분자량
- 424.4
이름 및 동의어
Rutarin20320-81-4CampeseninUNII-NBL6IC1992NBL6IC1992(2S)-2-(2-hydroxypropan-2-yl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-oneCHEBI:69039(2S)-2-(2-hydroxypropan-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-9-yl beta-D-glucopyranoside7H-Furo(3,2-g)(1)benzopyran-7-one, 9-(beta-D-glucopyranosyloxy)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-(2S)-2-(2-hydroxypropan-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-9-yl beta-D-glucopyranoside7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 9-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-2-(1-HYDROXY-1-METHYLETHYL)-, S-(2S)-2-(2-hydroxypropan-2-yl)-7-oxo-2,3-dihydro-7H-furo(3,2-g)(1)benzopyran-9-yl beta-D-glucopyranoside
이름 더 보기
루타린7H-Furo[3,2-g][1]benzopyran-7-one, 9-(β-D-glucopyranosyloxy)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-
(2S)-2-(2-hydroxypropan-2-yl)-7-oxo-2,3-dihydro-7H-furo(3,2-g)chromen-9-yl beta-D-glucopyranoside(2S)-2-(2-hydroxypropan-2-yl)-9-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydrofuro(3,2-g)chromen-7-one9-(beta-D-glucopyranosyloxy)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo(3,2-g)(1)benzopyran-7-one9-(beta-D-glucopyranosyloxy)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-oneRefChem:180362(2S)-2-(1-hydroxy-1-methyl-ethyl)-9-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-2,3-dihydrofuro(3,2-g)chromen-7-one(2S)-2-(1-hydroxy-1-methyl-ethyl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 9-(BETA-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-2-(1-HYDROXY-1-METHYLETHYL)-, S-
물성
구조 계산 물성
- XLogP
- -0.2
- 극성 표면적
- 155 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 680
실험 및 물리화학적 성질
Endocrine DisruptorsPotential endocrine disrupting compound
물리화학적 성질
- 끓는 점
- 726.5 · 726.5±60.0 °C(Predicted)
- 밀도
- 1.562 · 1.562±0.06 g/cm3(Predicted)
- 물리적 상태
- Solid
- 산도 계수 (pKa)
- 12.71 · 12.71±0.70(Predicted)
- 색상
- White to off-white
- InChIKey
- JWWFVRMFYKPZNE-BLALXGCGNA-N
- SMILES
- C1(=O)OC2=C(C=C3C[C@@H](C(O)(C)C)OC3=C2OC2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C1 |&1:8,18,20,22,24,r|
화학 및 산업
공급사10 곳
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
上海研生实业有限公司021-59989018 15201736385 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
江苏艾康生物医药研发有限公司17714375163 · [email protected]
XINGTAI XINGJIU NEW MATERIAL TECHNOLOGY CO., LTD+86-17731987558 · [email protected]
上海宾穗生物科技有限公司18301908279 · [email protected]
추가 설명
정의ChEBI: A natural product found in Citropsis articulata.
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