Structure Database (LMSD)
Common Name
Isoscutellarein 4'-methyl ether 7-(6'''-acetylallosyl)(1->2)-glucoside
Systematic Name
Synonyms
3D model of Isoscutellarein 4'-methyl ether 7-(6'''-acetylallosyl)(1->2)-glucoside
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)
NXDNDRJNQJPXGJ-VNXFZGFBSA-N
InChi (Click to copy)
InChI=1S/C30H34O17/c1-11(32)42-10-19-22(36)24(38)26(40)29(46-19)47-28-25(39)21(35)18(9-31)45-30(28)44-17-8-15(34)20-14(33)7-16(43-27(20)23(17)37)12-3-5-13(41-2)6-4-12/h3-8,18-19,21-22,24-26,28-31,34-40H,9-10H2,1-2H3/t18-,19-,21-,22-,24-,25+,26-,28-,29+,30-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O)[C@@H](COC(C)=O)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(O)C2OC(C3C=CC(OC)=CC=3)=CC(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
47
Rings
5
Aromatic Rings
3
Rotatable Bonds
10
Van der Waals Molecular Volume
558.73
Topological Polar Surface Area
268.64
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
17
logP
2.79
Molar Refractivity
160.59
Admin
Created at
-
Updated at
9th Jan 2022