Structure Database (LMSD)

Common Name
Rubiginone B2
Systematic Name
(3S)-8-methoxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione
Synonyms
  • (+)-biginone B2
  • Ochromycinone methyl ether
LM ID
LMPK08000003
Formula
C20H16O4
Exact Mass
Calculate m/z
320.10486
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Angucyclines [PK08]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Streptomyces sp. (#1931)
Actinomycetes (#1760)
New biologically active rubiginones from Streptomyces sp.,
J Antibiot (Tokyo), 2000
Pubmed ID: 10866213

String Representations

InChiKey (Click to copy)
ZUCWNLVDTXGGSU-JTQLQIEISA-N
InChi (Click to copy)
InChI=1S/C20H16O4/c1-10-8-11-6-7-13-18(16(11)14(21)9-10)20(23)12-4-3-5-15(24-2)17(12)19(13)22/h3-7,10H,8-9H2,1-2H3/t10-/m0/s1
SMILES (Click to copy)
C1=CC2C(=O)C3C4C(=O)C[C@@H](C)CC=4C=CC=3C(=O)C=2C(OC)=C1

Other Databases

PubChem CID
10958178

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 294.72
Topological Polar Surface Area 60.44
Hydrogen Bond Donors
Hydrogen Bond Acceptors 4
logP 3.24
Molar Refractivity 88.12

Admin

Created at
21st Jun 2022
Updated at
21st Jun 2022