SCS-C006475

aspergillusene E

Chemical Structure

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Source Information

Aspergillus versicolor (coral-associated fungus)

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

South China Sea · surface water

DOI: 10.3390/md20050322 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

232.3 Da

Threshold ≤ 500

ALogP

3.82

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H20O2

Molecular Weight:

232.3230 Da

SMILES:

Cc1c(CCC(C)C)oc2cc(CO)ccc12

InChIKey:

                        PZLVLOKQBMTKDY-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H20O2/c1-10(2)4-7-14-11(3)13-6-5-12(9-16)8-15(13)17-14/h5-6,8,10,16H,4,7,9H2,1-3H3

Calculated Properties

ALogP:

3.822 lipophilicity

TPSA:

33.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.4667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006475

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

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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