(16alpha,20R)-20,24-epoxy-2,16-dihydroxy-25,26,27-trinorcucurbita-1,5,23-triene-3,11,22-trione 2-O-beta-Dglucopyranoside
기본 정보
- CAS
1345690-59-6- 표준 SMILES
CC1(C)C(=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C[C@@H]2C1=CC[C@@H]1[C@@]2(C)C(=O)C[C@]2(C)[C@@H]([C@@]3(C)OC=CC3=O)[C@H](O)C[C@@]12C- InChIKey
WBITZIQWEJYFNO-GSNQANGESA-N- 분자식
- C33H44O11
- 평균 분자량
- 616.7 g/mol
- 단동위원소 질량
- 616.28836222
개요
(16alpha,20R)-20,24-epoxy-2,16-dihydroxy-25,26,27-trinorcucurbita-1,5,23-triene-3,11,22-trione 2-O-beta-Dglucopyranoside is a triterpenoid saponin of the class of cucurbitane glycosides isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a member of furans, a triterpenoid saponin and a monosaccharide derivative.
이름 및 식별자
- 우선 이름
- (16alpha,20R)-20,24-epoxy-2,16-dihydroxy-25,26,27-trinorcucurbita-1,5,23-triene-3,11,22-trione 2-O-beta-Dglucopyranoside
- IUPAC
- (8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2-methyl-3-oxofuran-2-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
이름 및 동의어
(16alpha,20R)-20,24-epoxy-2,16-dihydroxy-25,26,27-trinorcucurbita-1,5,23-triene-3,11,22-trione 2-O-beta-DglucopyranosideCHEMBL1923779CHEBI:68914DTXSID3011032301345690-59-6Q27137269(4R,9beta,16alpha)-16-hydroxy-9,10,14-trimethyl-1,11,22-trioxo-20,24-epoxy-4,9-cyclo-9,10-secochola-2,5,23-trien-2-yl beta-D-glucopyranoside19-Norchola-1,5,23-triene-3,11,22-trione, 20,24-epoxy-2-(I(2)-D-glucopyranosyloxy)-16-hydroxy-4,4,9,14-tetramethyl-, (9I(2),10I+/-,16I+/-)-
데이터베이스 식별자
- CAS
1345690-59-6- PubChem CID
- 56833753
- DTXSID
DTXSID301103230- ChEMBL
CHEMBL1923779- ChEBI
CHEBI:68914
물성
구조 계산 물성
- XLogP
- 0.9
- 극성 표면적
- 180 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 44
- 형식 전하
- 0
- 복잡도
- 1,380
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