Home > Compound List > Compound details
52589-11-4 molecular structure
click picture or here to close

(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

ChemBase ID: 119405
Molecular Formular: C26H30O11
Molecular Mass: 518.5098
Monoisotopic Mass: 518.17881178
SMILES and InChIs

SMILES:
c12c(O[C@@H]([C@H](C1=O)O)c1ccc(cc1)O)c(c(O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)cc2O)CC=C(C)C
Canonical SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)O[C@@H]([C@H](C3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C26H30O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3-7,9,17,19,21-24,26-30,32-34H,8,10H2,1-2H3/t17-,19-,21+,22+,23-,24-,26-/m1/s1
InChIKey:
GRDZTDZJQRPNCN-YIANMRPHSA-N

Cite this record

CBID:119405 http://www.chembase.cn/molecule-119405.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC Traditional name
fellavine
Synonyms
(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)chroman-4-one
Fellavine
8-Prenyldihydrokaempferol 7-glucoside
Epimedoside C
Phellamurin
Phellamurin
CAS Number
52589-11-4
PubChem SID
162102993
PubChem CID
193876
Wikipedia Title
Phellamurin

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.440493  H Acceptors 11 
H Donor LogD (pH = 5.5) 1.5799546 
LogD (pH = 7.4) 1.5426226  Log P 1.5804485 
Molar Refractivity 129.0152 cm3 Polarizability 50.56967 Å3
Polar Surface Area 186.37 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
96.5 expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

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