SCS-C005698
Dimethyl 8-methoxy-9-oxo-9H-xanthene-1, 6-dicarboxylate
Pathway: Polyketides
Superclass: Xanthones
Class: Methyl xanthones
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Penicillium sp.
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
Shenzhen
DOI:
10.1002/mrc.2293
· Magnetic Resonance in Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
342.3 Da
Threshold ≤ 500
ALogP
2.53
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H14O7
Molecular Weight:
342.3030 Da
SMILES:
COC(=O)c1cc(OC)c2c(=O)c3c(C(=O)OC)cccc3oc2c1
InChIKey:
HDHWXNWXFRRTAE-UHFFFAOYSA-N
InChI:
InChI=1S/C18H14O7/c1-22-12-7-9(17(20)23-2)8-13-15(12)16(19)14-10(18(21)24-3)5-4-6-11(14)25-13/h4-8H,1-3H3
Calculated Properties
ALogP:
2.528 lipophilicity
TPSA:
92.04 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
7
Rotatable Bonds:
3
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.1667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005698
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Xanthones
NPClassifier Class:
Methyl xanthones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.