SCS-C004164
dimethyl 2,3′-dimethylosoate
Pathway: Polyketides
Superclass: Diphenyl ethers (DPEs)
Class: Fungal DPEs
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
Aspergillus sp.
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
Beihai
DOI:
10.1038/ja.2006.52
· The Journal of Antibiotics
Drug-likeness (Lipinski Ro5)
Molecular Weight
376.4 Da
Threshold ≤ 500
ALogP
3.08
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H20O8
Molecular Weight:
376.3610 Da
SMILES:
COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(OC)c1C(=O)OC
InChIKey:
KJJDUQBGLPOZNJ-UHFFFAOYSA-N
InChI:
InChI=1S/C19H20O8/c1-10-6-13(23-2)16(19(22)26-5)14(7-10)27-17-12(18(21)25-4)8-11(20)9-15(17)24-3/h6-9,20H,1-5H3
Calculated Properties
ALogP:
3.083 lipophilicity
TPSA:
100.52 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
8
Rotatable Bonds:
6
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.2632 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004164
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Diphenyl ethers (DPEs)
NPClassifier Class:
Fungal DPEs
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.