Structure Database (LMSD)

Common Name
Aurantio-obtusin
Systematic Name
1,3,7-trihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione
Synonyms
LM ID
LMPK13040027
Status
Active
Exact Mass
Calculate m/z
330.073955
Formula
C17H14O7
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Anthracenes and phenanthrenes [PK1304]

String Representations

InChiKey (Click to copy)
RNXZPKOEJUFJON-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3
SMILES (Click to copy)
C12C(OC)=C(O)C(C)=CC=1C(=O)C1=C(C(O)=C(OC)C(O)=C1)C2=O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Senna tora (#362788)
Magnoliopsida (#3398)
Anthraquinones from the seeds of Cassia tora with inhibitory activity on protein glycation and aldose reductase.,
Biol Pharm Bull, 2007
Pubmed ID: 17978503

Other Databases

KEGG ID
C17670
CHEBI ID
37386
PubChem CID
155011

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 284.19
Topological Polar Surface Area 113.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 1.90
Molar Refractivity 82.58

Admin

Created at
19th Apr 2021
Updated at
19th Apr 2021