SCS-C000636

cladosin A

Pathway: Alkaloids | Amino acids and Peptides

Chemical Structure

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Source Information

Cladosporium sphaerospermum (NA)

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

South China Sea · #NAME?

DOI: 10.1021/np400833x · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

282.3 Da

Threshold ≤ 500

ALogP

0.37

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H22N2O4

Molecular Weight:

282.3400 Da

SMILES:

CCC(O)CC(OC)C(N)=C1C(=O)NC(=C(C)C)C1=O

InChIKey:

                        APZFFNYQQCKNGD-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H22N2O4/c1-5-8(17)6-9(20-4)11(15)10-13(18)12(7(2)3)16-14(10)19/h8-9,17H,5-6,15H2,1-4H3,(H,16,19)

Calculated Properties

ALogP:

0.368 lipophilicity

TPSA:

101.65 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5714 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000636

NPClassifier Pathway:

Alkaloids Amino acids and Peptides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

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
Antiviral	—	influenza A H1N1 virus	— Structured numeric value is not available in this record; see the primary reference.	10.1021/np400833x Journal of Natural Products

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