SCS-C001974
prenylterphenyllins C
Pathway: Shikimates and Phenylpropanoids
Superclass: Terphenyls
Class: p-Terphenyls
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Aspergillus candidus SCSIO 41234
(Aspergillus)
Original source name: Aspergillus candidus SCSIO41234
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus candidus
Guangxi coast
DOI:
10.27806/d.cnki.gglyx.2025.000269
· CNKI Dissertation
Drug-likeness (Lipinski Ro5)
Molecular Weight
392.5 Da
Threshold ≤ 500
ALogP
5.58
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C24H24O5
Molecular Weight:
392.4510 Da
SMILES:
COc1cc(-c2ccc(O)c(C=C(C)C)c2)c(OC)c(O)c1-c1ccc(O)cc1
InChIKey:
CGSPMTSUYDXPMU-UHFFFAOYSA-N
InChI:
InChI=1S/C24H24O5/c1-14(2)11-17-12-16(7-10-20(17)26)19-13-21(28-3)22(23(27)24(19)29-4)15-5-8-18(25)9-6-15/h5-13,25-27H,1-4H3
Calculated Properties
ALogP:
5.578 lipophilicity
TPSA:
79.15 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
5
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.1667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001974
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Terphenyls
NPClassifier Class:
p-Terphenyls
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 |
|---|---|---|---|---|
| Antioxidant | inhibition_percent | DPPH radical | 40.6 ± 0.25 % | 10.27806/d.cnki.gglyx.2025.000269 CNKI Dissertation |