SCS-C003571

pestalotiopsone H

Pathway: Polyketides Superclass: Chromanes Class: Chromones

Chemical Structure

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Source Information

Diaporthe sp. (NA)

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

Sanya

DOI: 10.3389/fchem.2018.00282 · Frontiers in Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

318.4 Da

Threshold ≤ 500

ALogP

3.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H22O5

Molecular Weight:

318.3690 Da

SMILES:

CCCCCc1cc(=O)c2c(CC(=O)OCC)cc(O)cc2o1

InChIKey:

                        CZCUCCFARHTVGL-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C18H22O5/c1-3-5-6-7-14-11-15(20)18-12(9-17(21)22-4-2)8-13(19)10-16(18)23-14/h8,10-11,19H,3-7,9H2,1-2H3

Calculated Properties

ALogP:

3.337 lipophilicity

TPSA:

76.74 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.4444 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003571

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: CMNPD30891

Biological Activity Data

No bioactivity data available for this compound.

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