SCS-C004000

corynechromone A

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

308.3 Da

Threshold ≤ 500

ALogP

1.60

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H20O6

Molecular Weight:

308.3300 Da

SMILES:

CCOC(=O)Cc1cc(O)cc2c1C(=O)C[C@@H](C[C@H](C)O)O2

InChIKey:

                        JQJYOBPTCQJBLG-JOYOIKCWSA-N
                        
                    

InChI:

InChI=1S/C16H20O6/c1-3-21-15(20)6-10-5-11(18)7-14-16(10)13(19)8-12(22-14)4-9(2)17/h5,7,9,12,17-18H,3-4,6,8H2,1-2H3/t9-,12+/m0/s1

Calculated Properties

ALogP:

1.603 lipophilicity

TPSA:

93.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004000

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: CMNPD25989

Biological Activity Data

No bioactivity data available for this compound.

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