SCS-C003932

aspergone B

Pathway: Polyketides Superclass: Cyclic polyketides Class: Furans

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

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

194.2 Da

Threshold ≤ 500

ALogP

1.70

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H14O3

Molecular Weight:

194.2300 Da

SMILES:

C/C=C/C=C1/C=C(C[C@H](C)O)C(=O)O1

InChIKey:

                        YXGLHZDPYZEASC-DFTJNCBESA-N
                        
                    

InChI:

InChI=1S/C11H14O3/c1-3-4-5-10-7-9(6-8(2)12)11(13)14-10/h3-5,7-8,12H,6H2,1-2H3/b4-3+,10-5-/t8-/m0/s1

Calculated Properties

ALogP:

1.700 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.3636 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003932

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

Furans

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD25952

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds