SCS-C003255
(2,3-dibromo-4,5-dimethoxyphenyl)-(2,3,6-tribromo-4,5-dimethoxyphenyl)methanone
Pathway: Polyketides
Superclass: 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
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
696.8 Da
Threshold ≤ 500
ALogP
6.76
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C17H13Br5O5
Molecular Weight:
696.8060 Da
SMILES:
COc1cc(C(=O)c2c(Br)c(Br)c(OC)c(OC)c2Br)c(Br)c(Br)c1OC
InChIKey:
GXRNTNZGKHIUAC-UHFFFAOYSA-N
InChI:
InChI=1S/C17H13Br5O5/c1-24-7-5-6(9(18)12(21)15(7)25-2)14(23)8-10(19)13(22)17(27-4)16(26-3)11(8)20/h5H,1-4H3
Calculated Properties
ALogP:
6.764 lipophilicity
TPSA:
53.99 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
5
Rotatable Bonds:
6
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.2353 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003255
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.