SCS-C000256
versiquinazoline G
Pathway: Alkaloids
Superclass: Anthranilic acid alkaloids
Class: Quinazoline alkaloids
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 versicolor
(coral-associated fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus versicolor
South China Sea
DOI:
10.1021/acs.jnatprod.6b00801
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
488.5 Da
Threshold ≤ 500
ALogP
1.57
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C26H24N4O6
Molecular Weight:
488.5000 Da
SMILES:
COC(=O)[C@@H]1C[C@]2(O)c3ccccc3N3C(=O)C4(CC4)N([C@@H](OC)c4nc5ccccc5c(=O)n41)[C@H]32
InChIKey:
HQUMCUDYLVSNGA-KAVAZWMKSA-N
InChI:
InChI=1S/C26H24N4O6/c1-35-21-19-27-16-9-5-3-7-14(16)20(31)28(19)18(22(32)36-2)13-26(34)15-8-4-6-10-17(15)29-23(26)30(21)25(11-12-25)24(29)33/h3-10,18,21,23,34H,11-13H2,1-2H3/t18-,21-,23-,26-/m0/s1
Calculated Properties
ALogP:
1.568 lipophilicity
TPSA:
114.20 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
9
Rotatable Bonds:
2
Ring Count:
7
(3 aromatic)
Chiral Centers:
4
Fsp³:
0.3846 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000256
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
No bioactivity data available for this compound.