Structure Database (LMSD)
Common Name
1-O-Methylemodin
Systematic Name
1,3-Dihydroxy-8-methoxy-6-methylanthracene-9,10-dione
Synonyms
3D model of 1-O-Methylemodin
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)
IKIAXVIGUJMLHC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O5/c1-7-3-9-14(12(4-7)21-2)16(20)13-10(15(9)19)5-8(17)6-11(13)18/h3-6,17-18H,1-2H3
SMILES (Click to copy)
C12C(OC)=CC(C)=CC=1C(=O)C1=C(C(O)=CC(O)=C1)C2=O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Triangularia longicaudata
(#2587414)
Sordariomycetes
(#147550)
Six immunosuppressive features from an ascomycete, Zopfiella longicaudata, found in a screening study monitored by immunomodulatory activity.,
Chem Pharm Bull (Tokyo), 2004
Chem Pharm Bull (Tokyo), 2004
Pubmed ID:
15305003
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
3
Aromatic Rings
2
Rotatable Bonds
1
Van der Waals Molecular Volume
249.31
Topological Polar Surface Area
83.83
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
2.19
Molar Refractivity
74.37
Admin
Created at
19th Apr 2021
Updated at
19th Apr 2021