SCS-C000686
Fumiquinazolines G
Pathway: Alkaloids
Superclass: Anthranilic acid alkaloids
Class: Quinazoline alkaloids
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 sydowii
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus sydowii
South China Sea
DOI:
10.1177/1934578x1300800313
· Natural Product Communications
Talaromyces helicus
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
Talaromyces helicus
South China Sea
· -1138
DOI:
10.1007/s13205-022-03237-9
· 3 Biotech
Drug-likeness (Lipinski Ro5)
Molecular Weight
443.5 Da
Threshold ≤ 500
ALogP
0.91
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:
C24H21N5O4
Molecular Weight:
443.4630 Da
SMILES:
C[C@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@@H]4C(=O)N[C@@](C)(c5nc6ccccc6c(=O)n54)N1[C@@H]23
InChIKey:
YYLAARMDRFESOL-FBFRIGEZSA-N
InChI:
InChI=1S/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(33)11-17-18(30)26-23(2,29(12)22(24)28)21-25-15-9-5-3-7-13(15)20(32)27(17)21/h3-10,12,17,22,33H,11H2,1-2H3,(H,26,30)/t12-,17+,22+,23+,24-/m0/s1
Calculated Properties
ALogP:
0.908 lipophilicity
TPSA:
107.77 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
7
Rotatable Bonds:
0
Ring Count:
8
(3 aromatic)
Chiral Centers:
5
Fsp³:
0.3333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000686
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Anthranilic acid alkaloids
NPClassifier Class:
Quinazoline alkaloids
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 |
|---|---|---|---|---|
| Antifouling | inhibition of larval settlement | Bugula neritina | — Structured numeric value is not available in this record; see the primary reference. | 10.1177/1934578x1300800313 Natural Product Communications |