Structure Database (LMSD)
Common Name
Baicalin
Systematic Name
Synonyms
- Baicalein 7-glucuronide
3D model of Baicalin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
IKIIZLYTISPENI-ZFORQUDYSA-N
InChi (Click to copy)
InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)=CC2OC(C3C=CC=CC=3)=CC(=O)C=2C(O)=C1O
References
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
3
Rotatable Bonds
4
Van der Waals Molecular Volume
362.65
Topological Polar Surface Area
189.19
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
11
logP
2.47
Molar Refractivity
108.86
Admin
Created at
-
Updated at
5th Jun 2021