SCS-C000050

Macrospin

Pathway: Polyketides Superclass: Polycyclic aromatic polyketides Class: Anthraquinones and anthrones

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

284.3 Da

Threshold ≤ 500

ALogP

2.19

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H12O5

Molecular Weight:

284.2670 Da

SMILES:

COc1cc(O)c2c(c1)C(=O)c1cc(O)c(C)cc1C2=O

InChIKey:

                        KIGJZKJZLJUDMX-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H12O5/c1-7-3-9-10(6-12(7)17)15(19)11-4-8(21-2)5-13(18)14(11)16(9)20/h3-6,17-18H,1-2H3

Calculated Properties

ALogP:

2.190 lipophilicity

TPSA:

83.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.1250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000050

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Polycyclic aromatic polyketides

NPClassifier Class:

Anthraquinones and anthrones

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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