SCS-C003298

asperochrin B

Pathway: Polyketides Superclass: Linear polyketides Class: Acetogenins

Chemical Structure

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Source Information

Aspergillus ochraceus (fungus)

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

Hainan Island

DOI: 10.1016/j.phytol.2015.04.009 · Phytochemistry Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

184.2 Da

Threshold ≤ 500

ALogP

0.20

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C9H12O4

Molecular Weight:

184.1910 Da

SMILES:

C[C@H](O)C(=O)CC1=C[C@H](C)OC1=O

InChIKey:

                        XFFVATGTKQPOOV-WDSKDSINSA-N
                        
                    

InChI:

InChI=1S/C9H12O4/c1-5-3-7(9(12)13-5)4-8(11)6(2)10/h3,5-6,10H,4H2,1-2H3/t5-,6-/m0/s1

Calculated Properties

ALogP:

0.198 lipophilicity

TPSA:

63.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5556 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003298

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Linear polyketides

NPClassifier Class:

Acetogenins

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26272

Biological Activity Data

No bioactivity data available for this compound.

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