SCS-C000054

Alternariol methyl ether

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

Chemical Structure

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Source Information

Alternaria sp. ZJ9-6B (mangrove endophytic fungus)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Pleosporaceae Genus Alternaria Species NA

Zhanjiang Mangrove

DOI: 10.3390/md9050832 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

272.2 Da

Threshold ≤ 500

ALogP

2.67

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H12O5

Molecular Weight:

272.2500 Da

SMILES:

COc1cc(O)c2c(=O)oc3cc(O)cc(C)c3c2c1

InChIKey:

                        LCSDQFNUYFTXMT-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3

Calculated Properties

ALogP:

2.674 lipophilicity

TPSA:

79.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.1333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000054

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Coumarins

NPClassifier Class:

Isocoumarins

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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