SCS-C006586

germicidin C

Pathway: Polyketides Superclass: Cyclic polyketides Class: 2-pyrone derivatives

Chemical Structure

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Download: SDF SMILES

Source Information

Aspergillus austwickii SCSIO 41227 (NA)

Original source name: Aspergillus austwickii SCSIO41227 | Aspergillus austwickii

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

South China Sea

DOI: 10.3390/md21110567 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

182.2 Da

Threshold ≤ 500

ALogP

2.17

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H14O3

Molecular Weight:

182.2190 Da

SMILES:

CC[C@H](C)c1cc(O)c(C)c(=O)o1

InChIKey:

                        QKYRDLBTCVVFJE-LURJTMIESA-N
                        
                    

InChI:

InChI=1S/C10H14O3/c1-4-6(2)9-5-8(11)7(3)10(12)13-9/h5-6,11H,4H2,1-3H3/t6-/m0/s1

Calculated Properties

ALogP:

2.167 lipophilicity

TPSA:

50.44 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006586

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

2-pyrone derivatives

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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