SCS-C003906

aspergone C

Pathway: Polyketides

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

196.2 Da

Threshold ≤ 500

ALogP

1.92

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H16O3

Molecular Weight:

196.2460 Da

SMILES:

CCCC1=C/C(=C/C[C@H](C)O)OC1=O

InChIKey:

                        TYBSHRBWMSUCMG-KZSPTFSBSA-N
                        
                    

InChI:

InChI=1S/C11H16O3/c1-3-4-9-7-10(14-11(9)13)6-5-8(2)12/h6-8,12H,3-5H2,1-2H3/b10-6-/t8-/m0/s1

Calculated Properties

ALogP:

1.925 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5455 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003906

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD25953

Biological Activity Data

No bioactivity data available for this compound.

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