Home > Compound List > Compound details
83529-71-9 molecular structure
click picture or here to close

[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

ChemBase ID: 305377
Molecular Formular: C39H32O14
Molecular Mass: 724.66298
Monoisotopic Mass: 724.1792057
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)oc(cc2=O)c1ccc(cc1)O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)OC(=O)/C=C/c1ccc(cc1)O)O)COC(=O)/C=C/c1ccc(cc1)O
Canonical SMILES:
O=C(OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)O)/C=C/c1ccc(cc1)O
InChI:
InChI=1S/C39H32O14/c40-24-9-1-21(2-10-24)5-15-33(45)49-20-32-36(47)38(53-34(46)16-6-22-3-11-25(41)12-4-22)37(48)39(52-32)50-27-17-28(43)35-29(44)19-30(51-31(35)18-27)23-7-13-26(42)14-8-23/h1-19,32,36-43,47-48H,20H2/b15-5+,16-6+/t32-,36-,37-,38+,39-/m1/s1
InChIKey:
LHMKSPOTCLVAKR-AVMIHGAISA-N

Cite this record

CBID:305377 http://www.chembase.cn/molecule-305377.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
IUPAC Traditional name
[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
Synonyms
Anisofolin A
CAS Number
83529-71-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01849
Data Source Data ID Price
BioBioPha
BBP01849 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.2908096  H Acceptors 12 
H Donor LogD (pH = 5.5) 5.8923483 
LogD (pH = 7.4) 5.5289187  Log P 5.899272 
Molar Refractivity 188.1555 cm3 Polarizability 72.15779 Å3
Polar Surface Area 218.74 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Yellow powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle