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Chemical structure of Oenothein B

GC72044

Oenothein B

Also known as [11,37-diformyl-4,5,6,14,20,21,22,25,26,30,31,32,44,45,46,49,50,56-octadecahydroxy-9,17,35,41,53,59-hexaoxo-38-(3,4,5-trihydroxybenzoyl)oxy-2,10,16,28,36,40,54,60-octaoxanonacyclo[37.11.6.413,27.03,8.018,23.029,34.042,47.048,52.024,58]hexaconta-1(50),3,5,7,18,20,22,24,26,29,31,33,42,44,46,48,51,57-octadecaen-12-yl] 3,4,5-trihydroxybenzoate

Oenothein B is a dimeric macrocyclic ellagitannin and has widely pharmacological activities, including antioxidant, anti-inflammatory, antifungal, anti-HCV, and antitumor properties

ChemicalCAS104987-36-2MW1569.08FormulaC68H48O44
CAS number
104987-36-2
Molecular weight
1569.08
Formula
C68H48O44
Solubility
DMSO ： 125 mg/mL (79·66 mM; Need ultrasonic; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO)
InChIKey
MGFJAOIDAUFIHI-UHFFFAOYSA-N
Catalogue number
GC72044
Brand
GLPBIO
Computed properties PubChem CID 16131117 · XLogP 1.8 · TPSA 749 Ų · H-bond donors 24
XLogP
1.8
TPSA
749 Ų
H-bond donors
24
H-bond acceptors
44
Rotatable bonds
8
Heavy atoms
112

SMILES C1C(C2C(C(OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC(C(C(C(OC(=O)C6=CC(=C(C(=C6OC7=C(C(=C(C(=C7)C(=O)O2)C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O)O)O)C=O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C1=CC(=C(C(=C15)O)O)O)O)O)O)O)O)O)C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O

Computed descriptors from PubChem (CID 16131117), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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Lead time
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