SCS-C001119
dichlorodiaportintone
Pathway: Shikimates and Phenylpropanoids
Superclass: Coumarins
Class: Isocoumarins
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
Drug-likeness (Lipinski Ro5)
Molecular Weight
389.2 Da
Threshold ≤ 500
ALogP
1.90
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H14Cl2O7
Molecular Weight:
389.2000 Da
SMILES:
COc1cc(O)c2c(=O)oc(C[C@@]3(C(Cl)Cl)C[C@@H](O)C(=O)O3)cc2c1
InChIKey:
WVPCKHBOHMSILA-BZNIZROVSA-N
InChI:
InChI=1S/C16H14Cl2O7/c1-23-8-2-7-3-9(24-14(22)12(7)10(19)4-8)5-16(15(17)18)6-11(20)13(21)25-16/h2-4,11,15,19-20H,5-6H2,1H3/t11-,16+/m1/s1
Calculated Properties
ALogP:
1.900 lipophilicity
TPSA:
106.20 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
7
Rotatable Bonds:
4
Ring Count:
3
(2 aromatic)
Chiral Centers:
2
Fsp³:
0.3750 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001119
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Coumarins
NPClassifier Class:
Isocoumarins
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Anti-inflammatory | IC50 | NO production | 41.5 μM | 10.3390/md16020054 Marine Drugs |