기본 정보
- CAS
2088321-44-0- 표준 SMILES
O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1- InChIKey
TUSDEZXZIZRFGC-XIGLUPEJSA-N- 분자식
- C27H22O18
- 평균 분자량
- 634.5 g/mol
- 단동위원소 질량
- 634.08061385
개요
Corilagin is an ellagitannin with a hexahydroxydiphenoyl group bridging over the 3-O and 6-O of the glucose core. It has a role as an antioxidant, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a non-steroidal anti-inflammatory drug and an antihypertensive agent. It is an ellagitannin and a gallate ester.
이름 및 식별자
- 우선 이름
- Corilagin
- IUPAC
- [(1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate
이름 및 동의어
Corilagin23094-69-1CHEBI:3884[(1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoateDTXSID90865084((1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo(17.3.1.04,9.010,15)tricosa-4,6,8,10,12,14-hexaen-21-yl) 3,4,5-trihydroxybenzoate(1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo(17.3.1.0^(4,9).0^(10,15))tricosa-4,6,8,10,12,14-hexaen-21-yl 3,4,5-trihydroxybenzoate(1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0^{4,9}.0^{10,15}]tricosa-4,6,8,10,12,14-hexaen-21-yl 3,4,5-trihydroxybenzoateRefChem:919057DTXCID0081353662LOS9TW6DMFCD00238565
이름 더 보기
CHEMBL4493922088321-44-0C27H22O181-O-Galloyl-3,6-hexahydroxydiphenol-b-D-GlucopyranosecorilaginaCorillaginBDBM50242279CCG-270295
물성
구조 계산 물성
- XLogP
- 0.1
- 극성 표면적
- 311 Ų
- 수소 결합 공여자 수
- 11
- 수소 결합 수용자 수
- 18
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 45
- 형식 전하
- 0
- 복잡도
- 1,090
실험 및 물리화학적 성질
LogP-1.19
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
관련 반응
2건
화합물 노트
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