SCS-C002590

naphtho-γ-pyrone

Pathway: Polyketides

Chemical Structure

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Source Information

Phomopsis sp. (fungus)

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

Dongzhaigang

DOI: 10.1007/s10600-010-9514-8 · Chemistry of Natural Compounds

Drug-likeness (Lipinski Ro5)

Molecular Weight

362.4 Da

Threshold ≤ 500

ALogP

4.26

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H18O5

Molecular Weight:

362.3810 Da

SMILES:

COc1cc(OC)c2c(O)c3c(=O)cc(Cc4ccccc4)oc3cc2c1

InChIKey:

                        LSWQVEMBAYSPJE-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C22H18O5/c1-25-15-9-14-10-19-21(22(24)20(14)18(12-15)26-2)17(23)11-16(27-19)8-13-6-4-3-5-7-13/h3-7,9-12,24H,8H2,1-2H3

Calculated Properties

ALogP:

4.260 lipophilicity

TPSA:

68.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (4 aromatic)

Chiral Centers:

Fsp³:

0.1364 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002590

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19880

Biological Activity Data

No bioactivity data available for this compound.

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