SCS-C004009

corynechromone J

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

332.4 Da

Threshold ≤ 500

ALogP

2.39

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H20O6

Molecular Weight:

332.3520 Da

SMILES:

CCOC(=O)Cc1cc(O)cc2oc(/C=C/C[C@H](C)O)cc(=O)c12

InChIKey:

                        ARUOHFOMZRRRLQ-MALLOTDXSA-N
                        
                    

InChI:

InChI=1S/C18H20O6/c1-3-23-17(22)8-12-7-13(20)9-16-18(12)15(21)10-14(24-16)6-4-5-11(2)19/h4,6-7,9-11,19-20H,3,5,8H2,1-2H3/b6-4+/t11-/m0/s1

Calculated Properties

ALogP:

2.388 lipophilicity

TPSA:

96.97 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004009

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: CMNPD25998

Biological Activity Data

No bioactivity data available for this compound.

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