SCS-C004721

alterbrasone

Pathway: Polyketides

Chemical Structure

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Source Information

Alternaria brassicae (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Pleosporaceae Genus Alternaria Species Alternaria brassicae

South China Sea

DOI: 10.1080/14786419.2016.1166498 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

234.3 Da

Threshold ≤ 500

ALogP

1.97

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H18O3

Molecular Weight:

234.2950 Da

SMILES:

C/C=C/C(=O)C1=C(/C=C/C)C(=O)[C@@H](C)[C@@]1(C)O

InChIKey:

                        DWFPYAPCVLPCFN-IGRPCBJSSA-N
                        
                    

InChI:

InChI=1S/C14H18O3/c1-5-7-10-12(11(15)8-6-2)14(4,17)9(3)13(10)16/h5-9,17H,1-4H3/b7-5+,8-6+/t9-,14-/m1/s1

Calculated Properties

ALogP:

1.974 lipophilicity

TPSA:

54.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.4286 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004721

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27308

Biological Activity Data

No bioactivity data available for this compound.

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