SCS-C001133

diaporchromone A

Chemical Structure

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Source Information

Diaporthe phaseolorum SKS019 (mangrove endophytic fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Diaporthales Family Diaporthaceae Genus Diaporthe Species Diaporthe phaseolorum

Beibu Gulf

DOI: 10.1039/c7ra03032k · RSC Advances

Drug-likeness (Lipinski Ro5)

Molecular Weight

280.3 Da

Threshold ≤ 500

ALogP

1.20

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H16O6

Molecular Weight:

280.2760 Da

SMILES:

COC(=O)c1cc(OC)c2c(c1)C(=O)CC(C)(O)CO2

InChIKey:

                        INEHQERJZMLCOI-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H16O6/c1-14(17)6-10(15)9-4-8(13(16)19-3)5-11(18-2)12(9)20-7-14/h4-5,17H,6-7H2,1-3H3

Calculated Properties

ALogP:

1.198 lipophilicity

TPSA:

82.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4286 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001133

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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