기본 정보
- CAS
68027-15-6- 표준 SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O- InChIKey
SOLICHUQXFAOEP-YDIXZRNLSA-N- 분자식
- C47H76O17
- 평균 분자량
- 913.1 g/mol
- 단동위원소 질량
- 912.50825095
개요
Pulsatilla saponin D is a natural product found particularly in Pulsatilla chinensis and Pulsatilla cernua. It has a role as a metabolite.
이름 및 식별자
- 우선 이름
- Hederacolchiside A
- IUPAC
- (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
- 영어명
- Hederagenin 3-O-α-L-rhaMnopyranosyl(1→2)-(β-D-glucopyranosyl(1→4))-α-L-arabinopyranoside
- 분자식
- C47H76O17
- 분자량
- 913.09614
이름 및 동의어
Hederacolchiside A(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidhederacolchiside-A(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-10-((2S,3R,4S,5S)-4-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidRefChem:922756Pulsatilla saponin D68027-15-6Pulsatilla saponin D?SB365?MFCD28124361Pulchinenoside B3Hederagenin 3-O-alpha-L-rhaMnopyranosyl(1-->2)-(beta-D-glucopyranosyl(1-->4))-alpha-L-arabinopyranosideCHEMBL479310
이름 더 보기
Pulsatilla saponin D, BRPulsatilla Saponin D (90%)Pulsatilla saponin D (SB365)Pulsatilla saponin D 68027-15-6Pulsatilla saponin D, 10 mM in DMSOHederagenin 3-O-α-L-rhamnopyranosyl(1→2)-(β-D-glucopyranosyl(1→4))-α-L-arabinopyranosideOlean-12-en-28-oic acid,3-[[O-6-deoxy-a-L-mannopyranosyl-(12)-O-[b-D-glucopyranosyl-(14)]-a-L-arabinopyranosyl]oxy]-23-hydroxy-, (3b,4a)-Olean-12-en-28-oic acid, 3-[[O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]-α-L-arabinopyranosyl]oxy]-23-hydroxy-, (3β,4α)-
orb1221543orb1303578SCHEMBL4931339CHEBI:66790DTXSID901315269HY-N0834AKOS030526876CCG-270569
데이터베이스 식별자
- CAS
68027-15-6- PubChem CID
- 11650910
- DTXSID
DTXSID901315269- ChEMBL
CHEMBL479310- ChEBI
CHEBI:66790- Nikkaji
- J868.202J
물성
구조 계산 물성
- XLogP
- 2
- 극성 표면적
- 275 Ų
- 수소 결합 공여자 수
- 10
- 수소 결합 수용자 수
- 17
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 64
- 형식 전하
- 0
- 복잡도
- 1,750
물리화학적 성질
- 녹는점
- 239 · 239-241℃
- 끓는 점
- 997.6 · 997.6±65.0 °C(Predicted)
- 밀도
- 1.4 · 1.40±0.1 g/cm3 (20 ºC 760 Torr)
- 저장 조건
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- 용해도
- 메탄올(약간 용해됨), 피리딘
- 산도 계수 (pKa)
- 4.63 · 4.63±0.70(Predicted)
- 물리적 상태
- 고체
- 색상
- 흰색~밝은 베이지
화학 및 산업
응용 분야
개요Pulsatilla saponin D is an oleanane-type saponin that has been found in P. koreana and has anticancer activity. It is cytotoxic to A549, SKOV3, SK-MEL-2, and HCT15 cells (EC50s = 11.25, 13.17, 3.04, and 11.86 μM, respectively). Pulsatilla saponin D (6 mg/kg per day) reduces tumor volume in a murine Lewis lung carcinoma model.
용도Pulsatilla Saponin D shows antiangiogenic and antitumor activity.
공급사99 곳
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