SCS-C004865

versiquinazoline C

Pathway: Alkaloids Superclass: Anthranilic acid alkaloids Class: Quinazoline alkaloids

Chemical Structure

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Download: SDF SMILES

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

441.4 Da

Threshold ≤ 500

ALogP

1.19

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H19N5O4

Molecular Weight:

441.4470 Da

SMILES:

O=C1N[C@H]2O[C@@]3(C[C@@H]1n1c2nc2ccccc2c1=O)c1ccccc1N1C(=O)C2(CC2)N[C@H]13

InChIKey:

                        HMOZULVKWBXSPA-MGUJFXTKSA-N
                        
                    

InChI:

InChI=1S/C24H19N5O4/c30-18-16-11-24(13-6-2-4-8-15(13)29-21(24)27-23(9-10-23)22(29)32)33-19(26-18)17-25-14-7-3-1-5-12(14)20(31)28(16)17/h1-8,16,19,21,27H,9-11H2,(H,26,30)/t16-,19-,21+,24-/m0/s1

Calculated Properties

ALogP:

1.190 lipophilicity

TPSA:

105.56 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

9 (3 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004865

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Anthranilic acid alkaloids

NPClassifier Class:

Quinazoline alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27344

Biological Activity Data

No bioactivity data available for this compound.

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