SCS-C007606
methyl 2-bromo-4,6-dihydroxybenzoate
Pathway: Shikimates and Phenylpropanoids
Superclass: Phenolic acids (C6-C1)
Class: Simple phenolic acids
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. WXF1904
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
South China Sea
· 18°31.724′N, 116°44.453′E
DOI:
10.1002/cbdv.202301706
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
247.0 Da
Threshold ≤ 500
ALogP
1.65
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C8H7BrO4
Molecular Weight:
247.0440 Da
SMILES:
COC(=O)c1c(O)cc(O)cc1Br
InChIKey:
DNBHGQJBWRWDEH-UHFFFAOYSA-N
InChI:
InChI=1S/C8H7BrO4/c1-13-8(12)7-5(9)2-4(10)3-6(7)11/h2-3,10-11H,1H3
Calculated Properties
ALogP:
1.647 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.1250 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007606
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Phenolic acids (C6-C1)
NPClassifier Class:
Simple phenolic acids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.