SCS-C007735
2-((2-((2-hydroxy-3-methoxy-5-methylphenyl)oxy)-3-methoxy-5-methylphenyl)oxy)-6-methoxy-4-methylphenol
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
South China Sea
· deep sea
DOI:
10.1002/cbdv.202502248
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
426.5 Da
Threshold ≤ 500
ALogP
5.63
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C24H26O7
Molecular Weight:
426.4650 Da
SMILES:
COc1cc(C)cc(Oc2cc(C)cc(OC)c2Oc2cc(C)cc(OC)c2O)c1O
InChIKey:
WGFFFMPYSBPQTE-UHFFFAOYSA-N
InChI:
InChI=1S/C24H26O7/c1-13-7-16(27-4)22(25)18(9-13)30-21-12-15(3)11-20(29-6)24(21)31-19-10-14(2)8-17(28-5)23(19)26/h7-12,25-26H,1-6H3
Calculated Properties
ALogP:
5.633 lipophilicity
TPSA:
86.61 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
7
Rotatable Bonds:
7
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.2500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007735
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.