SCS-C000582
3,5-dibromoverongiaquinol dimethyl ketal
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
Fascaplysinopsis reticulata
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Thorectidae
Genus
Fascaplysinopsis
Species
Fascaplysinopsis reticulata
Xisha Islands
DOI:
10.1038/s41598-019-38696-3
· Scientific Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
371.0 Da
Threshold ≤ 500
ALogP
1.15
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:
C10H13Br2NO4
Molecular Weight:
371.0250 Da
SMILES:
COC1(OC)C(Br)=CC(O)(CC(N)=O)C=C1Br
InChIKey:
RMXCQNYOZAQNNT-UHFFFAOYSA-N
InChI:
InChI=1S/C10H13Br2NO4/c1-16-10(17-2)6(11)3-9(15,4-7(10)12)5-8(13)14/h3-4,15H,5H2,1-2H3,(H2,13,14)
Calculated Properties
ALogP:
1.153 lipophilicity
TPSA:
81.78 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
4
Ring Count:
1
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000582
NPClassifier Pathway:
N/A
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
No classification
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.