SCS-C007102
phomaligol G
Pathway: Polyketides
Superclass: Aromatic polyketides
Glycoside
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
Aspergillus flavus BB1
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus flavus
South China Sea
DOI:
10.1016/j.bioorg.2021.105269
· Bioorganic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
314.3 Da
Threshold ≤ 500
ALogP
-0.06
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H22O7
Molecular Weight:
314.3340 Da
SMILES:
COC1=C(C)C(=O)[C@](C)(O)[C@]2(OC)O[C@@H](C)[C@H](C)C(=O)[C@@]12O
InChIKey:
HWGLKAXCSDJQLB-SYNBZRQESA-N
InChI:
InChI=1S/C15H22O7/c1-7-9(3)22-15(21-6)13(4,18)10(16)8(2)12(20-5)14(15,19)11(7)17/h7,9,18-19H,1-6H3/t7-,9-,13-,14+,15-/m0/s1
Calculated Properties
ALogP:
-0.062 lipophilicity
TPSA:
102.29 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
7
Rotatable Bonds:
2
Ring Count:
2
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.7333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007102
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
N/A
Glycoside:
Yes
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 | IC50 | A549 cancer cell line | 46.86 μM | 10.1016/j.bioorg.2021.105269 Bioorganic Chemistry |
| Antitumor | IC50 | H1299 cancer cell line | 51.87 μM | 10.1016/j.bioorg.2021.105269 Bioorganic Chemistry |