SCS-C006770
fumiquinazoline E
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 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
Drug-likeness (Lipinski Ro5)
Molecular Weight
505.5 Da
Threshold ≤ 500
ALogP
0.84
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C26H27N5O6
Molecular Weight:
505.5310 Da
SMILES:
COc1ccc2nc3n(c(=O)c2c1)[C@H](C[C@]1(O)c2ccccc2N2C(=O)[C@H](C)N[C@@H]21)C(=O)N[C@@]3(C)OC
InChIKey:
KOBLGSQJTXZUKF-IYKZGSOZSA-N
InChI:
InChI=1S/C26H27N5O6/c1-13-21(33)30-18-8-6-5-7-16(18)26(35,24(30)27-13)12-19-20(32)29-25(2,37-4)23-28-17-10-9-14(36-3)11-15(17)22(34)31(19)23/h5-11,13,19,24,27,35H,12H2,1-4H3,(H,29,32)/t13-,19+,24-,25-,26-/m0/s1
Calculated Properties
ALogP:
0.837 lipophilicity
TPSA:
135.02 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
9
Rotatable Bonds:
4
Ring Count:
6
(3 aromatic)
Chiral Centers:
5
Fsp³:
0.3846 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006770
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.