Chestanin
[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[5-[[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
Molecular Identity
Chestanin
[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[5-[[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
PubChem CID: 432620
2D Structure
Properties
C40H42O26
Molecular Formula
938.70
Molecular Weight
g/mol
938.1964
Exact Mass
Da
-1.4
XLogP
Drug-like (Lipinski: < 5)
443
TPSA
May have limited oral absorption
17
H-Bond Donors
26
H-Bond Acceptors
1540
Complexity
SMILES
Canonical SMILES
SMILES: C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)CO)O)O)O)O)COC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)OCC5=CC(=C(C(=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)OIsomeric SMILES
SMILES: C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)CO)O)O)O)O)COC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)OCC5=CC(=C(C(=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)OSynonyms(10)
CHESTANIN68325-50-8Chestanin ANSC311363SCHEMBL29376301DTXSID50330783NSC-311363[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[5-[[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate[4-(Hexopyranosyloxy)-3,5-dihydroxyphenyl]methyl 2-[5-({[4-(hexopyranosyloxy)-3,5-dihydroxyphenyl]methoxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoateMP3
Data from PubChem (NCBI)
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