SCS-C007607
(E)-3-(3-bromo-4-hydroxyphenyl) acrylic acid
Pathway: Shikimates and Phenylpropanoids
Superclass: Phenylpropanoids (C6-C3)
Class: Cinnamic acids and derivatives
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
243.1 Da
Threshold ≤ 500
ALogP
2.25
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C9H7BrO3
Molecular Weight:
243.0560 Da
SMILES:
O=C(O)/C=C/c1ccc(O)c(Br)c1
InChIKey:
HOZXBZABAJSGDX-DUXPYHPUSA-N
InChI:
InChI=1S/C9H7BrO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5,11H,(H,12,13)/b4-2+
Calculated Properties
ALogP:
2.252 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
2
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007607
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Phenylpropanoids (C6-C3)
NPClassifier Class:
Cinnamic acids and derivatives
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.