Penta-O-galloyl-beta-D-glucose

HCID 65238CAS 14937-32-7
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Grundinformationen

Standard-SMILES
O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey
QJYNZEYHSMRWBK-NIKIMHBISA-N
Summenformel
C41H32O26
Durchschnittliche Molmasse
940,7 g/mol
Monoisotopische Masse
940,11818114

Überblick

1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose is a galloyl-beta-D-glucose compound having five galloyl groups in the 1-, 2-, 3-, 4- and 6-positions. It has a role as a geroprotector, an antineoplastic agent, a radical scavenger, a hepatoprotective agent, a radiation protective agent, an anti-inflammatory agent and a plant metabolite. It is a galloyl beta-D-glucose and a gallate ester. It is a conjugate acid of a 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose(1-).

Namen und Bezeichner

Bevorzugter Name
Penta-O-galloyl-beta-D-glucose
IUPAC
[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Englischer Name
1,2,3,4,6-Penta-O-galloyl-beta-D-glucopyranose
Summenformel
C41H32O26
Molmasse
940.68

Namen und Synonyme

Pentagalloylglucose14937-32-71,2,3,4,6-Penta-O-galloyl-beta-D-glucoseGALLOTANNIN 15Pentagalloyl-beta-D-glucoseBeta-1,2,3,4,6-Pentagalloylglucose1,2,3,4,6-penta-O-galloyl-beta-D-glucopyranosePenta-O-galloyl-beta-D-glucosebeta-D-pentagalloylglucose1,2,3,4,6-Penta-O-galloylglucosebeta-D-Glucopyranose pentakis(3,4,5-trihydroxybenzoate)3UI3K8W93I
Weitere Namen anzeigen
1,2,3,4,6-O-PENTAGALLOYLGLUCOSEPGG1,2,3,4,6-PENTAGALLOYLGLUCOSEPENTAGALLOYL GLUCOSEPenta-O-galloyl-β-D-glucosebeta-penta-O-galloyl-glucose1,2,3,4,6-Penta-O-galloyl-b-D-glucose1,2,3,4,6-pentakis-O-galloyl-β-D-glucose
1,2,3,4,6-Penta-O-galloyl beta-glucopyranoseJ277.746KC04576PENTA-O-GALLOYL-beta-D-GLUCOPYRANOSE1,2,3,4,6-pentagalloyl-beta-d-glucopyranoside[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoatepenta-o-galloyl-alpha-d-glucosepenta-O-galloyl-beta-D-glucoside

Datenbank-Bezeichner

CAS
14937-32-7
PubChem CID
65238
DTXSID
DTXSID901029765
ChEMBL
CHEMBL382408
ChEBI
CHEBI:18082
UNII
3UI3K8W93I
EC Number
604-691-5
Nikkaji
J277.746K

Eigenschaften

Berechnete Struktureigenschaften

XLogP
3,6
Polarare Oberfläche (TPSA)
444 Ų
H-Brücken-Donoren
15
H-Brücken-Akzeptoren
26
Frei drehbare Bindungen
16
Schwere Atome
67

Physikochemische Eigenschaften

Schmelzpunkt
250 °C · >250°C dec.
Siedepunkt
1365.7 · 1365.7±65.0 °C(Predicted)
Dichte
2.05 · 2.05±0.1 g/cm3(Predicted)
storage temp.
2 · Inert atmosphere,2-8°C
Löslichkeit
20 mg/mL · DMSO: ≥20mg/mL
pka
8.37 · 8.37±0.15(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk
3
hs_code
29400090
safety_code
24/25
Speicherklasse
11 - Combustible Solids

Chemie und Industrie

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北京华美互利生物化工010-56205725 · [email protected]
成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
成都曼思特生物科技有限公司18010516991 · [email protected]
南京普怡生物科技有限公司13814510036 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: A galloyl-beta-D-glucose compound having five galloyl groups in the 1-, 2-, 3-, 4- and 6-positions.

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