Structure Database (LMSD)
Common Name
Janohigenin 21-0
Systematic Name
2,4-dihydroxy-3-methyl-6-heneicosylbenzoic acid
Synonyms
3D model of Janohigenin 21-0
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
XJQQQDSNMFURSG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C29H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-23-26(30)24(2)28(31)27(25)29(32)33/h23,30-31H,3-22H2,1-2H3,(H,32,33)
SMILES (Click to copy)
C1(O)C=C(CCCCCCCCCCCCCCCCCCCCC)C(C(O)=O)=C(O)C=1C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Ophiopogon japonicus
(#100506)
Magnoliopsida
(#3398)
Janohigenins: Long-chain anacardic acid derivatives with neuroprotective activity from Ophiopogon japonicus seeds.,
Phytochemistry, 2021
Phytochemistry, 2021
Pubmed ID:
34388665
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
1
Aromatic Rings
1
Rotatable Bonds
21
Van der Waals Molecular Volume
511.60
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
9.08
Molar Refractivity
138.57
Admin
Created at
3rd Dec 2021
Updated at
3rd Dec 2021