SCS-C004032

corynesidone E

Pathway: Polyketides Superclass: Aromatic polyketides Class: Depsidones

Chemical Structure

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Source Information

Corynespora cassiicola (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Corynesporascaceae Genus Corynespora Species Corynespora cassiicola

Xisha Islands

DOI: 10.3390/molecules21020160 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

302.3 Da

Threshold ≤ 500

ALogP

3.05

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H14O6

Molecular Weight:

302.2820 Da

SMILES:

COc1cc2c(c(C)c1O)C(=O)Oc1cc(O)cc(C)c1O2

InChIKey:

                        OUUSTHJPEIILJV-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H14O6/c1-7-4-9(17)5-12-15(7)21-10-6-11(20-3)14(18)8(2)13(10)16(19)22-12/h4-6,17-18H,1-3H3

Calculated Properties

ALogP:

3.048 lipophilicity

TPSA:

85.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.1875 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004032

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Depsidones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27403

Biological Activity Data

No bioactivity data available for this compound.

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