SCS-C008100

deoxy-aigialomycin C

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

348.4 Da

Threshold ≤ 500

ALogP

2.42

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H24O6

Molecular Weight:

348.3950 Da

SMILES:

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

InChIKey:

                        HZGOYSKUPKXELQ-NPAIJGJBSA-N
                        
                    

InChI:

InChI=1S/C19H24O6/c1-12-6-5-9-16(21)15(20)8-4-3-7-13-10-14(24-2)11-17(22)18(13)19(23)25-12/h3,5,7,9-12,15-16,20-22H,4,6,8H2,1-2H3/b7-3+,9-5+/t12-,15-,16-/m0/s1

Calculated Properties

ALogP:

2.421 lipophilicity

TPSA:

96.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4211 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008100

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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