SCS-C004011

aspergone J

Pathway: Fatty acids Superclass: Fatty acyls Class: Fatty alcohols

Chemical Structure

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Source Information

Aspergillus sp. (coral-derived fungus)

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

Xisha Islands

DOI: 10.1039/c5ra11185d · RSC Advances

Drug-likeness (Lipinski Ro5)

Molecular Weight

182.3 Da

Threshold ≤ 500

ALogP

1.81

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H18O2

Molecular Weight:

182.2630 Da

SMILES:

C=C/C=C/C=C/[C@@](O)(CO)CCC

InChIKey:

                        GQIXJCIALNXFRJ-YGYMRCJISA-N
                        
                    

InChI:

InChI=1S/C11H18O2/c1-3-5-6-7-9-11(13,10-12)8-4-2/h3,5-7,9,12-13H,1,4,8,10H2,2H3/b6-5+,9-7+/t11-/m1/s1

Calculated Properties

ALogP:

1.808 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.4545 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004011

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Fatty acyls

NPClassifier Class:

Fatty alcohols

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD25960

Biological Activity Data

No bioactivity data available for this compound.

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