SCS-C006585

kojicone A

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

Chemical Structure

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Source Information

Aspergillus austwickii SCSIO 41227 (NA)

Original source name: Aspergillus austwickii SCSIO41227 | Aspergillus austwickii

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

South China Sea

DOI: 10.3390/md21110567 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

418.4 Da

Threshold ≤ 500

ALogP

2.41

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H26O8

Molecular Weight:

418.4420 Da

SMILES:

CC[C@@H](C)C(=O)O[C@]1(C)C(=O)C2=C(Oc3c(oc(CO)cc3=O)[C@H]2C)C(C)(C)C1=O

InChIKey:

                        AFTUSPUSOFOCHQ-NFULHVNHSA-N
                        
                    

InChI:

InChI=1S/C22H26O8/c1-7-10(2)19(26)30-22(6)17(25)14-11(3)15-16(13(24)8-12(9-23)28-15)29-18(14)21(4,5)20(22)27/h8,10-11,23H,7,9H2,1-6H3/t10-,11+,22-/m1/s1

Calculated Properties

ALogP:

2.408 lipophilicity

TPSA:

120.11 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.5455 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006585

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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