기본 정보
- CAS
1426953-21-0- 표준 SMILES
CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(=O)O)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C- InChIKey
GJKQDOMCDFJANR-FUDLAKRJSA-N- 분자식
- C28H41NO9
- 평균 분자량
- 535.6 g/mol
- 단동위원소 질량
- 535.27813189
개요
Thailanstatin A is a C-glycosyl compound.
이름 및 식별자
- 우선 이름
- Thailanstatin A
- IUPAC
- 2-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid
- 영어명
- Thailanstatin A
- 분자식
- C28H41NO9
- 분자량
- 535.63
이름 및 동의어
Thailanstatin A2-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid2-((3R,4R,5R,7S)-5-((1E,3E)-5-((2S,3S,5R,6R)-5-(((Z,4S)-4-acetyloxypent-2-enoyl)amino)-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dienyl)-4-hydroxy-1,6-dioxaspiro(2.5)octan-7-yl)acetic acidRefChem:1890021426953-21-0ThailanstatinThailanstatinA2-((3R,5S,7R,8R)-7-((1E,3E)-5-((2S,3S,5R,6R)-5-((S,Z)-4-Acetoxypent-2-enamido)-3,6-dimethyltetrahydro-2H-pyran-2-yl)-3-methylpenta-1,3-dien-1-yl)-8-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl)acetic acidorb1303603CHEMBL2333561SCHEMBL15675747CHEBI:189280
이름 더 보기
Terance Statin AThailandstatin A6-dioxaspiro[2.5]oct-5-yl]acetic acidADC Payload,natural,Inhibitor,inhibit,SF3b,subunit,antiproliferative,Thailanstatin A,spliceosome,ADC,ADC Cytotoxin,RNA,linker2-[(3R,5S,7R,8R)-7-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[(2Z,4S)-4-(acetyloxy)pent-2-enamido]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl]-8-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]acetic acid
물성
구조 계산 물성
- XLogP
- 1.9
- 극성 표면적
- 144 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 38
- 형식 전하
- 0
- 복잡도
- 960
물리화학적 성질
- 끓는 점
- 757.3 · 757.3±60.0 °C(Predicted)
- 밀도
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- 용해도
- 250 mg/mL · DMSO : 250 mg/mL (466.74 mM; Need ultrasonic)
- 산도 계수 (pKa)
- 4.37 · 4.37±0.10(Predicted)
- 물리적 상태
- Solid
- 색상
- White to off-white
- InChIKey
- GJKQDOMCDFJANR-FUDLAKRJSA-N
- SMILES
- O1[C@@]2([C@H](O)[C@@H](/C=C/C(/C)=C/C[C@@H]3O[C@H](C)[C@H](NC(=O)/C=C\[C@@H](OC(C)=O)C)C[C@@H]3C)O[C@H](CC(O)=O)C2)C1
화학 및 산업
응용 분야
개요Thailanstatin A, a promising lead compound for drug discovery and development efforts, is derived from Thailandensis burkholderia MSMB43. It reveals low nanomolar to subnanomolar cytotoxicity against a variety of human cancer cell lines.
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