SCS-C001428

Aspernone D

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

256.1 Da

Threshold ≤ 500

ALogP

1.20

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H20O5

Molecular Weight:

256.1311 Da

SMILES:

CC[C@@H](C)C(=O)O[C@@]1(C)C(=O)C(C)=C(OC)[C@H]1O

InChIKey:

                        HASCVSPVPIKYFT-QUUYKZCZSA-N
                        
                    

InChI:

InChI=1S/C13H20O5/c1-6-7(2)12(16)18-13(4)10(14)8(3)9(17-5)11(13)15/h7,11,15H,6H2,1-5H3/t7-,11-,13+/m1/s1

Calculated Properties

ALogP:

1.198 lipophilicity

TPSA:

72.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6923 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001428

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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