SCS-C002499
tetraorcinol A
Pathway: Polyketides
Superclass: Diphenyl ethers (DPEs)
Class: Fungal DPEs
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 ochraceus LCJ11-102
(fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus ochraceus
South China Sea
The 9th National Symposium on Natural Organic Chemistry.
Drug-likeness (Lipinski Ro5)
Molecular Weight
442.5 Da
Threshold ≤ 500
ALogP
7.71
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H26O5
Molecular Weight:
442.5000 Da
SMILES:
Cc1cc(O)cc(Oc2cc(C)cc(Oc3cc(C)cc(Oc4cc(C)cc(O)c4)c3)c2)c1
InChIKey:
GCRXOPLXXKJFAD-UHFFFAOYSA-N
InChI:
InChI=1S/C28H26O5/c1-17-5-21(29)13-23(7-17)31-25-9-19(3)11-27(15-25)33-28-12-20(4)10-26(16-28)32-24-8-18(2)6-22(30)14-24/h5-16,29-30H,1-4H3
Calculated Properties
ALogP:
7.708 lipophilicity
TPSA:
68.15 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
6
Ring Count:
4
(4 aromatic)
Chiral Centers:
0
Fsp³:
0.1429 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002499
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Diphenyl ethers (DPEs)
NPClassifier Class:
Fungal DPEs
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 | IC50 | free radicals | 67.0 μM | — |