SCS-C008099

curvulomycin E

Pathway: Polyketides Superclass: Macrolides Class: Zearalenones

Chemical Structure

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Source Information

Curvularia lunata (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Pleosporaceae Genus Curvularia Species Curvularia lunata

South China Sea

DOI: 10.1002/mrc.70014 · Magnetic Resonance in Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

346.4 Da

Threshold ≤ 500

ALogP

3.24

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H22O6

Molecular Weight:

346.3790 Da

SMILES:

COc1cc(O)c2c(c1)/C=C/C[C@H](OC(C)=O)/C=C/C[C@H](C)OC2=O

InChIKey:

                        PAYXCBZBUWSYGH-NBSOODQLSA-N
                        
                    

InChI:

InChI=1S/C19H22O6/c1-12-6-4-8-15(25-13(2)20)9-5-7-14-10-16(23-3)11-17(21)18(14)19(22)24-12/h4-5,7-8,10-12,15,21H,6,9H2,1-3H3/b7-5+,8-4+/t12-,15+/m0/s1

Calculated Properties

ALogP:

3.241 lipophilicity

TPSA:

82.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3684 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008099

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Macrolides

NPClassifier Class:

Zearalenones

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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