SCS-C003982

corynechromone H

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

310.3 Da

Threshold ≤ 500

ALogP

1.13

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H18O7

Molecular Weight:

310.3020 Da

SMILES:

COc1c(O)cc(CC(=O)O)c2c1O[C@H](C[C@H](C)O)CC2=O

InChIKey:

                        DBCWVDSQDSUZCP-IONNQARKSA-N
                        
                    

InChI:

InChI=1S/C15H18O7/c1-7(16)3-9-6-10(17)13-8(5-12(19)20)4-11(18)14(21-2)15(13)22-9/h4,7,9,16,18H,3,5-6H2,1-2H3,(H,19,20)/t7-,9+/m0/s1

Calculated Properties

ALogP:

1.133 lipophilicity

TPSA:

113.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003982

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: CMNPD25996

Biological Activity Data

No bioactivity data available for this compound.

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