SCS-C008102

paecilomycin 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

366.4 Da

Threshold ≤ 500

ALogP

1.62

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H26O7

Molecular Weight:

366.4100 Da

SMILES:

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

InChIKey:

                        VBHMOJMVNMGQQV-YEVUHLGXSA-N
                        
                    

InChI:

InChI=1S/C19H26O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h4,6,9-11,14-15,18,20-23H,3,5,7-8H2,1-2H3/b6-4+/t11-,14-,15-,18+/m0/s1

Calculated Properties

ALogP:

1.616 lipophilicity

TPSA:

116.45 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5263 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008102

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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