SCS-C005506

altertoxin VII

Pathway: Shikimates and Phenylpropanoids Superclass: Phenanthrenoids Class: Phenanthrenes

Chemical Structure

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Source Information

Alternaria sp. (mangrove endophytic fungus)

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

South China Sea

DOI: 10.3390/md16080280 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

320.3 Da

Threshold ≤ 500

ALogP

3.51

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H16O4

Molecular Weight:

320.3440 Da

SMILES:

O=C1CCc2c3c4c(cc(O)cc4c4ccc(O)c1c24)[C@H](O)CC3

InChIKey:

                        QGJYUNNYYGGAKL-OAHLLOKOSA-N
                        
                    

InChI:

InChI=1S/C20H16O4/c21-9-7-13-12-3-6-17(24)20-16(23)5-2-11(19(12)20)10-1-4-15(22)14(8-9)18(10)13/h3,6-8,15,21-22,24H,1-2,4-5H2/t15-/m1/s1

Calculated Properties

ALogP:

3.513 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (3 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005506

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Phenanthrenoids

NPClassifier Class:

Phenanthrenes

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30251

Biological Activity Data

No bioactivity data available for this compound.

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