기본 정보
- CAS
143901-35-3- 표준 SMILES
COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1- InChIKey
VFTGDXPPYSWBSO-GWNOIRNCSA-N- 분자식
- C28H28O8
- 평균 분자량
- 492.5 g/mol
- 단동위원소 질량
- 492.17841785
개요
Aglafolin is a heterotricyclic compound based on a 2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan framework substituted by hydroxy groups at positions C-1 and C-8b, a methoxycarbonyl group at C-2, a phenyl group at C-3, a 4-methoxyphenyl group at C-3a and methoxy groups at C-6 and C-8. A platelet aggregation inhibitor found in Aglaia elliptifolia and Aglaia odorata. It has a role as a metabolite and a platelet aggregation inhibitor. It is a methyl ester and an organic heterotricyclic compound.
이름 및 식별자
- 우선 이름
- Aglafolin
- IUPAC
- methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
- 현지명
- 아글라폴린
- 영어명
- aglafoline
- 분자식
- C28H28O8
- 분자량
- 492.52
이름 및 동의어
AGLAFOLINCHEBI:65374methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxylatemethyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo(b)cyclopenta(d)furan-2-carboxylateRefChem:1076219Aglafoline143901-35-3Methyl rocaglateCMLDBU00002646methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylateC28H28O8methyl(1r,2r,3s,3ar,8bs)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1h-benzo[b]cyclopenta[d]furan-2-carboxylate
이름 더 보기
아글라폴린Rocaglamide U(-)-Methyl rocaglate1H-Cyclopenta[b]benzofuran-2-carboxylic acid, 2,3,3a,8b-tetrahydro-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-, methyl ester, (1R,2R,3S,3aR,8bS)-
SCHEMBL748617CHEMBL394528orb1710477SCHEMBL29369253SCHEMBL31581665DTXSID50932140BDBM50397434CMLD2_000263
물성
구조 계산 물성
- XLogP
- 3.2
- 극성 표면적
- 104 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 36
- 형식 전하
- 0
- 복잡도
- 778
물리화학적 성질
- 녹는점
- 92 · 92-93 °C(Solv: benzene (71-43-2); hexane (110-54-3))
- 끓는 점
- 622.9 · 622.9±55.0 °C(Predicted)
- 밀도
- 1.348 · 1.348±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- 100 mg/mL · Ethanol : 100 mg/mL (203.04 mM)
- 물리적 상태
- Solid
- 산도 계수 (pKa)
- 11 · 11+-.0.70(Predicted)
- 색상
- Off-white to light yellow
화학 및 산업
공급사11 곳
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
MedChemexpress LLC021-58955995 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
Musechem+1-800-259-7612 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
ChemeGen 中国18818260767 · [email protected]
上海皓元医药股份有限公司021-58950125 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
추가 설명
정의ChEBI: A heterotricyclic compound based on a 2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan framework substituted by hydroxy groups at positions C-1 and C-8b, a methoxycarbonyl group at C-2, a phenyl group at C-3, 4-methoxyphenyl group at C-3a and methoxy groups at C-6 and C-8. A platelet aggregation inhibitor found in Aglaia elliptifolia and Aglaia odorata.
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…