버들자사포닌IV

Buddlejasaponin Iv

HCID 153940
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기본 정보

CAS
139523-30-1
표준 SMILES
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
InChIKey
IRJDRINEGANBIK-ARKKLDSOSA-N
분자식
C48H78O18
평균 분자량
943.1 g/mol
단동위원소 질량
942.51881566

개요

Buddlejasaponin IV has been reported in Clinopodium gracile, Clinopodium micranthum, and other organisms with data available.

이름 및 식별자

우선 이름
Buddlejasaponin Iv
IUPAC
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
현지명
버들자사포닌IV
영어명
buddlejasaponin IV
분자식
C48H78O18
분자량
943.12

이름 및 동의어

Buddlejasaponin IV139523-30-1HZ7J643R5FDTXSID901315819(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-((2R,3R,4S,5S,6R)-5-hydroxy-2-(((1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracos-15-en-10-yl)oxy)-6-methyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-4-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triolRefChem:121827DTXCID701745705Saikosaponin 1BUDDLEOGLUCOSIDE IVUNII-HZ7J643R5FCHEMBL510087
이름 더 보기
버들자사포닌IV[(4R)-13,28-Epoxy-16β,23-dihydroxyolean-11-en-3β-yl]2-O,3-O-bis(β-D-glucopyranosyl)-6-deoxy-β-D-galactopyranoside[(4R)-16β,23-Dihydroxy-13,28-epoxyoleana-11-ene-3β-yl]6-deoxy-2-O,3-O-bis(β-D-glucopyranosyl)-β-D-galactopyranosideβ-D-Galactopyranoside, (3β,4α,16β)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-6-deoxy-
SCHEMBL29456889AKOS040760309FS-9816beta-D-Galactopyranoside, (3beta,4alpha,16beta)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-6-deoxy-DA-71805HY-125131CS-0089422(3.BETA.,4.ALPHA.,16.BETA.)-13,28-EPOXY-16,23-DIHYDROXYOLEAN-11-EN-3-YL O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->3))-6-DEOXY-.BETA.-D-GALACTOPYRANOSIDE

데이터베이스 식별자

CAS
139523-30-1
PubChem CID
153940
DTXSID
DTXSID901315819
ChEMBL
CHEMBL510087
UNII
HZ7J643R5F
Nikkaji
J430.834D

물성

구조 계산 물성

XLogP
0.9
극성 표면적
287 Ų
수소 결합 공여자 수
11
수소 결합 수용자 수
18
회전 가능 결합 수
9
무거운 원자 수
66

물리화학적 성질

녹는점
288 · 288-290℃
밀도
1.43 · 1.43±0.1 g/cm3 (20 ºC 760 Torr)
용해도
Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
물리적 상태
가루
산도 계수 (pKa)
12.886 · 12.886±0.70(predicted)
색상
하얀색

화학 및 산업

공급사25 곳

成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
成都川研医工生物科技有限公司18280298385;18280298385 · [email protected]
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]

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