Structure Database (LMSD)
Systematic Name
4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside)
Synonyms
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
ZJTGUFCATXASHE-XLTJWZCXSA-N
InChi (Click to copy)
InChI=1S/C36H36O11/c1-20(2)4-8-23-16-22(9-14-28(23)43-3)27-19-44-29-17-25(12-13-26(29)32(27)40)45-36-35(34(42)33(41)30(18-37)46-36)47-31(39)15-7-21-5-10-24(38)11-6-21/h4-7,9-17,19,30,33-38,41-42H,8,18H2,1-3H3/b15-7+/t30-,33-,34+,35-,36-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](OC(/C=C/C2C=CC(O)=CC=2)=O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C1C=CC2C(=O)C(C3C=C(C/C=C(/C)\C)C(OC)=CC=3)=COC=2C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
47
Rings
5
Aromatic Rings
4
Rotatable Bonds
11
Van der Waals Molecular Volume
585.69
Topological Polar Surface Area
167.19
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
11
logP
6.74
Molar Refractivity
176.17
Admin
Created at
-
Updated at
19th Oct 2021