Esculentoside E
Basic information
- CAS
65649-36-7- Standard SMILES
C[C@@]1(C(=O)O)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)[C@H]2C1- InChIKey
UERRXLUEVHKNBY-JDNGKTEJSA-N- Molecular formula
- C35H54O11
- Average molar mass
- 650.8 g/mol
- Monoisotopic mass
- 650.36661253
Overview
RN refers to (2beta,3beta,4alpha,20beta)-isomer; active principle of Chinese drug "shanglu" from Phytolacca esculenta; structure in first source
Names & identifiers
- Preferred name
- Esculentoside E
- IUPAC
- (2R,4aR,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid
- English name
- esculentoside E
- Molecular formula
- C35H54O11
- Molecular weight
- 650.8
Names & synonyms
Esculentoside ERefChem:13784765649-36-7Phytolaccoside GPhytolaccoside G (Esculentoside E)(2R,4aR,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acidorb1992176DTXSID70984207(2S,4Ar,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acidAKOS040734576NS00093712T124459
Show more names
Olean-12-ene-28,29-dioic acid, 2,23-dihydroxy-3-(β-D-xylopyranosyloxy)-, (2β,3β,4α,20β)-(2beta,3beta,4alpha,20beta)-2,23-Dihydroxy-3-(beta-D-xylopyranosyloxy)olean-12-ene-28,29-dioic acid
2,23-Dihydroxy-3-(pentopyranosyloxy)olean-12-ene-28,29-dioic acid(5xi)-2beta,23-Dihydroxy-3beta-(beta-D-xylopyranosyloxy)-18alpha-olean-12-ene-28,29-dioic acidOlean-12-ene-28,29-dioic acid, 2,23-dihydroxy-3-(beta-D-xylopyranosyloxy)-, (2beta,3beta,4alpha,20beta)-
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 194 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 5
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,290
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Density
- 1.37 · 1.37
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- Powder
Chemistry & industry
Additional notes
DefinitionChEBI: Esculentoside E is a triterpenoid.
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