SCS-C004004

corynechromone I

Pathway: Polyketides Superclass: Chromanes Class: Chromones

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: 10.1021/np5009152 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

278.3 Da

Threshold ≤ 500

ALogP

1.33

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H14O6

Molecular Weight:

278.2600 Da

SMILES:

CC(=O)C[C@H]1CC(=O)c2c(CC(=O)O)cc(O)cc2O1

InChIKey:

                        KOTZBHSMNGETGC-JTQLQIEISA-N
                        
                    

InChI:

InChI=1S/C14H14O6/c1-7(15)2-10-6-11(17)14-8(4-13(18)19)3-9(16)5-12(14)20-10/h3,5,10,16H,2,4,6H2,1H3,(H,18,19)/t10-/m0/s1

Calculated Properties

ALogP:

1.332 lipophilicity

TPSA:

100.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3571 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004004

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Chromones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD25997

Biological Activity Data

No bioactivity data available for this compound.

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