SCS-C000637

cladosin B

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

268.3 Da

Threshold ≤ 500

ALogP

-0.29

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H20N2O4

Molecular Weight:

268.3130 Da

SMILES:

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

InChIKey:

                        HXKGWCWJBNHRSO-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C13H20N2O4/c1-4-7(16)5-8(17)10(14)9-12(18)11(6(2)3)15-13(9)19/h7-8,16-17H,4-5,14H2,1-3H3,(H,15,19)

Calculated Properties

ALogP:

-0.286 lipophilicity

TPSA:

112.65 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5385 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000637

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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