SCS-C001612
6,9-dimethoxy-7-phenyldibenzofuran-2,3-diol
Pathway: Shikimates and Phenylpropanoids
Superclass: Terphenyls
Class: p-Terphenyls
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. SCSIO 41315
(coral-derived fungus)
Original source name: Aspergillus sp. SCSIO41315
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
Weizhou Island
DOI:
10.1016/j.bioorg.2023.106357
· Bioorganic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
336.3 Da
Threshold ≤ 500
ALogP
4.68
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H16O5
Molecular Weight:
336.3430 Da
SMILES:
COc1c(-c2ccccc2)cc(OC)c2c1oc1cc(O)c(O)cc12
InChIKey:
LNKQUTQFZVRDLZ-UHFFFAOYSA-N
InChI:
InChI=1S/C20H16O5/c1-23-17-9-12(11-6-4-3-5-7-11)19(24-2)20-18(17)13-8-14(21)15(22)10-16(13)25-20/h3-10,21-22H,1-2H3
Calculated Properties
ALogP:
4.681 lipophilicity
TPSA:
72.06 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
3
Ring Count:
4
(4 aromatic)
Chiral Centers:
0
Fsp³:
0.1000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001612
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Terphenyls
NPClassifier Class:
p-Terphenyls
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.