SCS-C007734
2-((2-hydroxy-3-methoxy-5-(methoxymethyl)phenyl)oxy)-6-methoxy-4-methylphenol
Pathway: Polyketides
Superclass: Aromatic polyketides | Diphenyl ethers (DPEs)
Class: Fungal DPEs | Simple aromatic polyketides
Chemical Structure
Loading 3D structure...
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
South China Sea
· deep sea
DOI:
10.1002/cbdv.202502248
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
320.3 Da
Threshold ≤ 500
ALogP
3.36
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H20O6
Molecular Weight:
320.3410 Da
SMILES:
COCc1cc(OC)c(O)c(Oc2cc(C)cc(OC)c2O)c1
InChIKey:
SUCBFZFTVKGLOB-UHFFFAOYSA-N
InChI:
InChI=1S/C17H20O6/c1-10-5-12(21-3)16(18)14(6-10)23-15-8-11(9-20-2)7-13(22-4)17(15)19/h5-8,18-19H,9H2,1-4H3
Calculated Properties
ALogP:
3.362 lipophilicity
TPSA:
77.38 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
6
Rotatable Bonds:
6
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.2941 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007734
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
Diphenyl ethers (DPEs)
NPClassifier Class:
Fungal DPEs
Simple aromatic polyketides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.