기본 정보
- CAS
176739-80-3- 표준 SMILES
O=C1C[C@H](c2ccc(O)cc2)Oc2c1c(O)cc1c2[C@@H]2C[C@@](c3ccc(O)c(O)c3)(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c32)O1- InChIKey
FTKAVFCYTQUGTN-BNDLDUQUSA-N- 분자식
- C36H32O15
- 평균 분자량
- 704.6 g/mol
- 단동위원소 질량
- 704.17412031
개요
Diinsinin is a beta-D-glucoside, a biflavonoid, a monosaccharide derivative and a hydroxyflavonoid. It has a role as a metabolite and an anti-inflammatory agent.
이름 및 식별자
- 우선 이름
- 8,14-Methano-4H,14H-1-benzopyrano(7,8-d)(1,3)benzodioxocin-4-one, 8-(3,4-dihydroxyphenyl)-11-(beta-D-glucopyranosyloxy)-2,3-dihydro-5,13-dihydroxy-2-(4-hydroxyphenyl)-, (2R,8R,14R)-
- IUPAC
- (1R,5R,13R)-13-(3,4-dihydroxyphenyl)-9,19-dihydroxy-5-(4-hydroxyphenyl)-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-one
이름 및 동의어
DiinsininCHEBI:65793176739-80-3(2R,8R,14R)-8-(3,4-dihydroxyphenyl)-5,13-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H,14H-8,14-methanochromeno[7,8-d][1,3]benzodioxocin-11-yl beta-D-glucopyranoside(1R,5R,13R)-13-(3,4-dihydroxyphenyl)-9,19-dihydroxy-5-(4-hydroxyphenyl)-17-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4,12,14-trioxapentacyclo(11.7.1.02,11.03,8.015,20)henicosa-2(11),3(8),9,15,17,19-hexaen-7-one(1R,5R,13R)-13-(3,4-dihydroxyphenyl)-9,19-dihydroxy-5-(4-hydroxyphenyl)-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-one(2R,8R,14R)-8-(3,4-dihydroxyphenyl)-5,13-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H,14H-8,14-methanochromeno(7,8-d)(1,3)benzodioxocin-11-yl beta-D-glucopyranoside8,14-Methano-4H,14H-1-benzopyrano(7,8-d)(1,3)benzodioxocin-4-one, 8-(3,4-dihydroxyphenyl)-11-(beta-D-glucopyranosyloxy)-2,3-dihydro-5,13-dihydroxy-2-(4-hydroxyphenyl)-, (2R,8R,14R)-RefChem:1340125,7,3',4'-tetrahydroxyflavanyl--7-O-beta-glucosyl-(4beta-8-2beta-O-7)naringenin
물성
구조 계산 물성
- XLogP
- 2.5
- 극성 표면적
- 245 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 51
- 형식 전하
- 0
- 복잡도
- 1,250
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