SCS-C001120
desmethyldichlorodiaportintone
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
375.2 Da
Threshold ≤ 500
ALogP
1.60
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H12Cl2O7
Molecular Weight:
375.2000 Da
SMILES:
O=C1O[C@](Cc2cc3cc(O)cc(O)c3c(=O)o2)(C(Cl)Cl)C[C@H]1O
InChIKey:
WLSIGSTXXIHFIZ-BMIGLBTASA-N
InChI:
InChI=1S/C15H12Cl2O7/c16-14(17)15(5-10(20)12(21)24-15)4-8-2-6-1-7(18)3-9(19)11(6)13(22)23-8/h1-3,10,14,18-20H,4-5H2/t10-,15+/m1/s1
Calculated Properties
ALogP:
1.597 lipophilicity
TPSA:
117.20 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
7
Rotatable Bonds:
3
Ring Count:
3
(2 aromatic)
Chiral Centers:
2
Fsp³:
0.3333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001120
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 | 15.8 μM | 10.3390/md16020054 Marine Drugs |