SCS-C000640

cladosin F

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

Chemical Structure

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Download: SDF SMILES

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: 10.1080/10286020.2014.940330 · Journal of Asian Natural Products Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

268.3 Da

Threshold ≤ 500

ALogP

0.76

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H20N2O4

Molecular Weight:

268.3100 Da

SMILES:

CC(C)=C1NC(=O)C(C(=N)C[C@H](O)C[C@H](C)O)=C1O

InChIKey:

                        VNRXNRZJIHCXSW-JGVFFNPUSA-N
                        
                    

InChI:

InChI=1S/C13H20N2O4/c1-6(2)11-12(18)10(13(19)15-11)9(14)5-8(17)4-7(3)16/h7-8,14,16-18H,4-5H2,1-3H3,(H,15,19)/t7-,8+/m0/s1

Calculated Properties

ALogP:

0.764 lipophilicity

TPSA:

113.64 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-C000640

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.	10.1080/10286020.2014.940330 Journal of Asian Natural Products Research

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