SCS-C005646

norquinadoline A

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.

Download: SDF SMILES

Source Information

Cladosporium sp. (gorgonian-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Cladosporiales Family Cladosporiaceae Genus Cladosporium Species NA

Guangzhou

DOI: 10.1021/np400200k · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

471.5 Da

Threshold ≤ 500

ALogP

1.76

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H25N5O4

Molecular Weight:

471.5170 Da

SMILES:

CC(C)=C1NC(=O)[C@@H](C[C@]2(O)c3ccccc3N3C(=O)[C@H](C)N[C@H]32)n2c1nc1ccccc1c2=O

InChIKey:

                        XMLDSNFLVFBRQG-WGZOSGDWSA-N
                        
                    

InChI:

InChI=1S/C26H25N5O4/c1-13(2)20-21-28-17-10-6-4-8-15(17)24(34)30(21)19(22(32)29-20)12-26(35)16-9-5-7-11-18(16)31-23(33)14(3)27-25(26)31/h4-11,14,19,25,27,35H,12H2,1-3H3,(H,29,32)/t14-,19+,25+,26-/m0/s1

Calculated Properties

ALogP:

1.761 lipophilicity

TPSA:

116.56 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (3 aromatic)

Chiral Centers:

Fsp³:

0.3077 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005646

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: CMNPD23565

Biological Activity Data

No bioactivity data available for this compound.

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