SCS-C003668

Aspergone

Pathway: Polyketides Superclass: Chromanes Class: Chromones

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

Sanya

DOI: 10.1038/ja.2016.169 · The Journal of Antibiotics

Drug-likeness (Lipinski Ro5)

Molecular Weight

278.3 Da

Threshold ≤ 500

ALogP

2.02

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H18O5

Molecular Weight:

278.3040 Da

SMILES:

CCc1c(O)cc(CC(=O)OC)c2c1O[C@@H](C)CC2=O

InChIKey:

                        LGGJRRSGBHBVGY-QMMMGPOBSA-N
                        
                    

InChI:

InChI=1S/C15H18O5/c1-4-10-11(16)6-9(7-13(18)19-3)14-12(17)5-8(2)20-15(10)14/h6,8,16H,4-5,7H2,1-3H3/t8-/m0/s1

Calculated Properties

ALogP:

2.024 lipophilicity

TPSA:

72.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003668

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Chromones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29152

Biological Activity Data

No bioactivity data available for this compound.

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