비글로빈
Bigelovin
기본 정보
- CAS
3668-14-2- 표준 SMILES
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12- InChIKey
DCNRYQODUSSOKC-MMLVVLEOSA-N- 분자식
- C17H20O5
- 평균 분자량
- 304.34 g/mol
- 단동위원소 질량
- 304.13107373
개요
Bigelovin is a sesquiterpene lactone that is 3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8, a methylidene group at position 3 and an acetoxy group at position 4. Isolated from Inula hupehensis, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, an immunomodulator, an apoptosis inducer and a plant metabolite. It is an organic heterotricyclic compound, a gamma-lactone, a sesquiterpene lactone, a cyclic ketone and an acetate ester.
이름 및 식별자
- 우선 이름
- Bigelovin
- IUPAC
- [(3aS,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate
- 현지명
- 비글로빈
- 영어명
- bigelovin
- 분자식
- C17H20O5
- 분자량
- 304.34
이름 및 동의어
Bigelovin3668-14-2[(3aS,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetateCHEBI:69337DTXSID80190130((3aS,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno(6,5-b)furan-9-yl) acetateRefChem:119782DTXCID90112621(3aR,4S,4aR,7aR,8R,9aS)-4-(Acetyloxy)-3,3a,4,4a,7a,8,9,9a-octahydro-4a,8-dimethyl-3-methyleneazuleno[6,5-b]furan-2,5-dione(3ar,4s,4ar,7ar,8r,9as)-4a,8-Dimethyl-3-Methylidene-2,5-Dioxo-2,3,3a,4,4a,5,7a,8,9,9a-Decahydroazuleno[6,5-B]furan-4-Yl AcetateBigelovin?3ozj
이름 더 보기
비글로빈Bigelovin, 10 mM in DMSOinhibit,Autophagy,Inhibitor,Retinoic acid receptors,Bigelovin,Retinoid X receptors,Apoptosis,Reactive Oxygen Species,RAR/RXRAzuleno[6,5-b]furan-2,5-dione, 4-(acetyloxy)-3,3a,4,4a,7a,8,9,9a-octahydro-4a,8-dimethyl-3-methylene-, (3aR,4S,4aR,7aR,8R,9aS)-
CHEMBL486997orb1218100orb1297012SCHEMBL29349709HMS6019K08MSK198285TN6735AKOS040763664
물성
구조 계산 물성
- XLogP
- 2
- 극성 표면적
- 69.7 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 22
- 형식 전하
- 0
- 복잡도
- 604
물리화학적 성질
- 녹는점
- 180 · 180-182 °C(Solv: acetone (67-64-1); dichloromethane (75-09-2))
- 끓는 점
- 466.6 · 466.6±45.0 °C(Predicted)
- 밀도
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- 저장 조건
- 4 °C, · 4°C, protect from light
- 물리적 상태
- Solid
- 색상
- White to off-white
화학 및 산업
추가 설명
정의ChEBI: A sesquiterpene lactone that is 3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8, a methylidene group at position 3 and an acetoxy group at position 4. Isolated from Inula hupe ensis, it exhibits antineoplastic activity.
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