SCS-C001429

Aspernone E

Pathway: Polyketides Superclass: Cyclic polyketides Class: Simple cyclic polyketides

Chemical Structure

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Source Information

Aspergillus ochraceopetaliformis SCSIO 41018 (NA)

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

South China Sea

DOI: 10.1021/acsomega.0c06218 · ACS Omega

Drug-likeness (Lipinski Ro5)

Molecular Weight

170.1 Da

Threshold ≤ 500

ALogP

-0.19

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C8H10O4

Molecular Weight:

170.0579 Da

SMILES:

COC1=C(C)C(=O)[C@](C)(O)C1=O

InChIKey:

                        SBBFMUGOJBCOOW-QMMMGPOBSA-N
                        
                    

InChI:

InChI=1S/C8H10O4/c1-4-5(12-3)7(10)8(2,11)6(4)9/h11H,1-3H3/t8-/m0/s1

Calculated Properties

ALogP:

-0.190 lipophilicity

TPSA:

63.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001429

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

Simple cyclic polyketides

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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