SCS-C001590

Anthraquinone

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

Chemical Structure

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Source Information

Aspergillus terreus LM.5.2 (mangrove endophytic fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus terreus

Khanh Hoa Province

DOI: 10.3390/md18120608 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

208.2 Da

Threshold ≤ 500

ALogP

2.46

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H8O2

Molecular Weight:

208.2100 Da

SMILES:

O=C1c2ccccc2C(=O)c2ccccc21

InChIKey:

                        RZVHIXYEVGDQDX-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H

Calculated Properties

ALogP:

2.462 lipophilicity

TPSA:

34.14 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001590

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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