4'-Demthylpodophyllotoxin beta-D-glucoside
Basic information
- CAS
40505-30-4- Standard SMILES
COc1cc([C@@H]2c3cc4c(cc3[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O- InChIKey
FOVRGQUEGRCWPD-CZIVDZDDSA-N- Molecular formula
- C27H30O13
- Average molar mass
- 562.5 g/mol
- Monoisotopic mass
- 562.16864101
Overview
4'-Demthylpodophyllotoxin beta-D-glucoside has been reported in Podophyllum peltatum and Diphylleia grayi with data available.
Names & identifiers
- Preferred name
- 4'-Demthylpodophyllotoxin beta-D-glucoside
- IUPAC
- (5R,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
Names & synonyms
4'-Demthylpodophyllotoxin beta-D-glucoside40505-30-4CHEMBL1778162Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 9-(beta-D-glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R-(5alpha,5abeta,8aalpha,9alpha))-
Database identifiers
- CAS
40505-30-4- PubChem CID
- 170385
- ChEMBL
CHEMBL1778162- Nikkaji
- J986.583G
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 183 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 6
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 892
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Related reactions
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Compound notes
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