SCS-C000639

cladosin D

Pathway: Alkaloids Superclass: Tetramate alkaloids Class: Simple tetramate alkaloids

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

250.3 Da

Threshold ≤ 500

ALogP

1.57

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H18N2O3

Molecular Weight:

250.2900 Da

SMILES:

CC(C)=C1NC(=O)C(C(=N)/C=C\CC(C)O)=C1O

InChIKey:

                        NRYAZWLSPQPXOQ-MRPIUGGPSA-N
                        
                    

InChI:

InChI=1S/C13H18N2O3/c1-7(2)11-12(17)10(13(18)15-11)9(14)6-4-5-8(3)16/h4,6,8,14,16-17H,5H2,1-3H3,(H,15,18)/b6-4-,14-9?

Calculated Properties

ALogP:

1.569 lipophilicity

TPSA:

93.41 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.3846 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000639

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tetramate alkaloids

NPClassifier Class:

Simple tetramate alkaloids

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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