SCS-C003020
1,2,5-tribromo-3-(2-bromo-4,6-dimethylphenoxy)benzene
Pathway: Shikimates and Phenylpropanoids
Superclass: Diphenyl ethers (DPEs)
Class: Marine-bacterial DPEs
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
Laurencia similis
(NA)
Kingdom
NA
Phylum
Rhodophyta
Class
Florideophyceae
Order
Ceramiales
Family
Rhodomelaceae
Genus
Laurencia
Species
Laurencia similis
Hainan Island
DOI:
10.1016/j.bmcl.2010.08.144
· Bioorganic & Medicinal Chemistry Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
513.8 Da
Threshold ≤ 500
ALogP
7.15
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C14H10Br4O
Molecular Weight:
513.8490 Da
SMILES:
Cc1cc(C)c(Oc2cc(Br)cc(Br)c2Br)c(Br)c1
InChIKey:
XZBREBJETIKWQE-UHFFFAOYSA-N
InChI:
InChI=1S/C14H10Br4O/c1-7-3-8(2)14(11(17)4-7)19-12-6-9(15)5-10(16)13(12)18/h3-6H,1-2H3
Calculated Properties
ALogP:
7.146 lipophilicity
TPSA:
9.23 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
1
Rotatable Bonds:
2
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1429 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003020
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Diphenyl ethers (DPEs)
NPClassifier Class:
Marine-bacterial DPEs
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.