SCS-C002051
dichlorodiaportin
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
Talaromyces amestolkiae 30
(mangrove plant)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
Talaromyces amestolkiae
South China Sea
DOI:
10.1016/j.phytochem.2026.114885
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
319.1 Da
Threshold ≤ 500
ALogP
2.21
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H12Cl2O5
Molecular Weight:
319.1300 Da
SMILES:
COc1cc(O)c2c(=O)oc(C[C@@H](O)C(Cl)Cl)cc2c1
InChIKey:
RCUFLECOBNVNRE-SNVBAGLBSA-N
InChI:
InChI=1S/C13H12Cl2O5/c1-19-7-2-6-3-8(5-10(17)12(14)15)20-13(18)11(6)9(16)4-7/h2-4,10,12,16-17H,5H2,1H3/t10-/m1/s1
Calculated Properties
ALogP:
2.214 lipophilicity
TPSA:
79.90 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
4
Ring Count:
2
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.3077 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002051
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 |
|---|---|---|---|---|
| Antitumor | — | PC-3 cells,VCaP cells | 12.37 μM | 10.1016/j.phytochem.2026.114885 Phytochemistry |