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82854-37-3 molecular structure
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6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

ChemBase ID: 127212
Molecular Formular: C35H46O20
Molecular Mass: 786.72774
Monoisotopic Mass: 786.25824387
SMILES and InChIs

SMILES:
CC1C(C(C(C(O1)OC1C(C(OC(C1OC(=O)/C=C/c1cc(c(cc1)O)O)COC1C(C(C(C(O1)CO)O)O)O)OCCc1cc(c(cc1)O)O)O)O)O)O
Canonical SMILES:
OCC1OC(OCC2OC(OCCc3ccc(c(c3)O)O)C(C(C2OC(=O)/C=C/c2ccc(c(c2)O)O)OC2OC(C)C(C(C2O)O)O)O)C(C(C1O)O)O
InChI:
InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3
InChIKey:
FSBUXLDOLNLABB-UHFFFAOYSA-N

Cite this record

CBID:127212 http://www.chembase.cn/molecule-127212.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
IUPAC Traditional name
echinacoside
Synonyms
Echinacoside
CAS Number
82854-37-3
PubChem SID
162221534
PubChem CID
6124213
5281771
CHEMBL
393090
Wikipedia Title
Echinacoside

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor 12  LogD (pH = 5.5) -0.9515436 
LogD (pH = 7.4) -0.96193165  Log P -0.9514103 
Molar Refractivity 180.8164 cm3 Polarizability 72.69638 Å3
Polar Surface Area 324.44 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false  Acid pKa 9.010035 
H Acceptors 19 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Melting Point
200–220 °C expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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