SCS-C007743
Sch725680
Pathway: Polyketides
Superclass: Chromanes
Class: Azaphilones
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 indigoticus FS688
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
Talaromyces indigoticus
South China Sea
· 2372 m
· 118°19.692′ N, 20°38.982′ E
DOI:
10.1002/cbdv.202500201
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
386.4 Da
Threshold ≤ 500
ALogP
2.30
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:
C21H22O7
Molecular Weight:
386.4000 Da
SMILES:
C/C=C/C1=CC2=CC(=O)[C@@](C)(O)[C@@H](OC(=O)c3c(C)cc(O)cc3O)[C@@H]2CO1
InChIKey:
HNVJWWBKFFDQAA-DAYKGMGPSA-N
InChI:
InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(24)21(3,26)19(15(12)10-27-14)28-20(25)18-11(2)6-13(22)9-16(18)23/h4-9,15,19,22-23,26H,10H2,1-3H3/b5-4+/t15-,19+,21-/m1/s1
Calculated Properties
ALogP:
2.298 lipophilicity
TPSA:
113.29 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
7
Rotatable Bonds:
3
Ring Count:
3
(1 aromatic)
Chiral Centers:
3
Fsp³:
0.3333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007743
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Chromanes
NPClassifier Class:
Azaphilones
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 | nitric oxide production | 31.0–39.0 μM | 10.1002/cbdv.202500201 Chemistry & Biodiversity |